lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane

C76H116LiO7PS — CID 160605820

About lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane

lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane (PubChem CID 160605820) has the molecular formula C76H116LiO7PS and a molecular weight of 1211.74 g/mol. Its IUPAC name is lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane.

Molecular Properties

• Compound Name: lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane
• PubChem CID: 160605820
• Molecular Formula: C76H116LiO7PS
• Molecular Weight: 1211.74 g/mol
• Exact Mass: 1210.83
• IUPAC Name: lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane
• SMILES: C1CCOC1.C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(C)C[C@@H](CC(C)(C)O)CO2)C[C@@H](C)C[C@@H]1C.C=C1/C(=C\[CH-]P(=O)(c2ccccc2)c2ccccc2)C[C@@H](C)C[C@@H]1C.CC(C)(O)C[C@H]1CO[C@](C)([C@H]2CC[C@H]3C(=O)CCC[C@@]32C)C1.S.[Li+]
• InChI: InChI=1S/C30H48O2.C23H26OP.C19H32O3.C4H8O.Li.H2S/c1-20-15-21(2)22(3)25(16-20)11-10-24-9-8-14-29(6)26(24)12-13-27(29)30(7)18-23(19-32-30)17-28(4,5)31;1-18-16-19(2)20(3)21(17-18)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-17(2,21)10-13-11-19(4,22-12-13)16-8-7-14-15(20)6-5-9-18(14,16)3;1-2-4-5-3-1;;/h10-11,20-21,23,26-27,31H,3,8-9,12-19H2,1-2,4-7H3;4-15,18-19H,3,16-17H2,1-2H3;13-14,16,21H,5-12H2,1-4H3;1-4H2;;1H2/q;-1;;;+1;/b24-10+,25-11-;21-14-;;;;/t20-,21-,23+,26-,27-,29-,30-;18-,19-;13-,14+,16+,18+,19+;;;/m001.../s1
• InChIKey: CKCYVOMJUCUUFY-YCACUKJHSA-N
• XLogP: 14.99
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.74
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane?

The IUPAC name of lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane (CID 160605820) is lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane.

What is the SMILES notation for lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane?

The canonical SMILES for lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane is C1CCOC1.C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(C)C[C@@H](CC(C)(C)O)CO2)C[C@@H](C)C[C@@H]1C.C=C1/C(=C\[CH-]P(=O)(c2ccccc2)c2ccccc2)C[C@@H](C)C[C@@H]1C.CC(C)(O)C[C@H]1CO[C@](C)([C@H]2CC[C@H]3C(=O)CCC[C@@]32C)C1.S.[Li+].

What is the InChIKey of lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane?

The InChIKey is CKCYVOMJUCUUFY-YCACUKJHSA-N. The full InChI is InChI=1S/C30H48O2.C23H26OP.C19H32O3.C4H8O.Li.H2S/c1-20-15-21(2)22(3)25(16-20)11-10-24-9-8-14-29(6)26(24)12-13-27(29)30(7)18-23(19-32-30)17-28(4,5)31;1-18-16-19(2)20(3)21(17-18)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-17(2,21)10-13-11-19(4,22-12-13)16-8-7-14-15(20)6-5-9-18(14,16)3;1-2-4-5-3-1;;/h10-11,20-21,23,26-27,31H,3,8-9,12-19H2,1-2,4-7H3;4-15,18-19H,3,16-17H2,1-2H3;13-14,16,21H,5-12H2,1-4H3;1-4H2;;1H2/q;-1;;;+1;/b24-10+,25-11-;21-14-;;;;/t20-,21-,23+,26-,27-,29-,30-;18-,19-;13-,14+,16+,18+,19+;;;/m001.../s1.

What are the key properties of lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane?

lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane has a molecular weight of 1211.74 g/mol, XLogP of 14.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[(3R,5S)-5-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol;(1S,3aR,7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene;oxolane;sulfane is sourced from PubChem (CID 160605820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).