lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C138H239ClLiO9PSi3 — CID 161444263

About lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 161444263) has the molecular formula C138H239ClLiO9PSi3 and a molecular weight of 2200.05 g/mol. Its IUPAC name is lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 161444263
• Molecular Formula: C138H239ClLiO9PSi3
• Molecular Weight: 2200.05 g/mol
• Exact Mass: 2197.71
• IUPAC Name: lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C.C=C1[C@H](C)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)C[C@H]1C.C=C1[C@H](C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1C.C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@H]1O.CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C.CC[Si](Cl)(CC)CC.C[C@@H](CCCC(C)(C)O)C1CC[C@H]2C(=O)CCC[C@]12C.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C35H62OSi.C27H44O3.C24H46O2Si.C23H27OP.C18H32O2.C6H15ClSi.C4H9.CH4.Li/c1-11-37(12-2,13-3)36-34(8,9)22-14-16-26(4)32-20-21-33-31(17-15-23-35(32,33)10)19-18-30-24-27(5)29(7)28(6)25-30;1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20;1-8-27(9-2,10-3)26-23(5,6)17-11-13-19(4)20-15-16-21-22(25)14-12-18-24(20,21)7;1-18-16-21(17-19(2)20(18)3)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4;1-4-8(7,5-2)6-3;1-3-4-2;;/h18-19,26-28,32-33H,7,11-17,20-25H2,1-6,8-10H3;10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;19-21H,8-18H2,1-7H3;4-14,18-19H,3,15-17H2,1-2H3;13-15,20H,5-12H2,1-4H3;4-6H2,1-3H3;1,3-4H2,2H3;1H4;/q;;;;;;-1;;+1/b31-19+;21-11+;;;;;;;/t26-,27+,28+,32?,33?,35+;18-,22?,23?,24+,25+,27+;19-,20?,21-,24+;18-,19-;13-,14?,15-,18+;;;;/m00010..../s1
• InChIKey: DRPRJYIWNHQAOS-UVSRIQQMSA-N
• XLogP: 36.76
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2200.05
LogP ≤ 5	36.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 161444263) is lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C.C=C1[C@H](C)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)C[C@H]1C.C=C1[C@H](C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1C.C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC(C)(C)O)C[C@H]1O.CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C.CC[Si](Cl)(CC)CC.C[C@@H](CCCC(C)(C)O)C1CC[C@H]2C(=O)CCC[C@]12C.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is DRPRJYIWNHQAOS-UVSRIQQMSA-N. The full InChI is InChI=1S/C35H62OSi.C27H44O3.C24H46O2Si.C23H27OP.C18H32O2.C6H15ClSi.C4H9.CH4.Li/c1-11-37(12-2,13-3)36-34(8,9)22-14-16-26(4)32-20-21-33-31(17-15-23-35(32,33)10)19-18-30-24-27(5)29(7)28(6)25-30;1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20;1-8-27(9-2,10-3)26-23(5,6)17-11-13-19(4)20-15-16-21-22(25)14-12-18-24(20,21)7;1-18-16-21(17-19(2)20(18)3)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4;1-4-8(7,5-2)6-3;1-3-4-2;;/h18-19,26-28,32-33H,7,11-17,20-25H2,1-6,8-10H3;10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;19-21H,8-18H2,1-7H3;4-14,18-19H,3,15-17H2,1-2H3;13-15,20H,5-12H2,1-4H3;4-6H2,1-3H3;1,3-4H2,2H3;1H4;/q;;;;;;-1;;+1/b31-19+;21-11+;;;;;;;/t26-,27+,28+,32?,33?,35+;18-,22?,23?,24+,25+,27+;19-,20?,21-,24+;18-,19-;13-,14?,15-,18+;;;;/m00010..../s1.

What are the key properties of lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 2200.05 g/mol, XLogP of 36.76, 40 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 161444263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).