(7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine

C68H108I2O7Si2 — CID 161023097

About (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine

(7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine (PubChem CID 161023097) has the molecular formula C68H108I2O7Si2 and a molecular weight of 1347.58 g/mol. Its IUPAC name is (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine.

Molecular Properties

• Compound Name: (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine
• PubChem CID: 161023097
• Molecular Formula: C68H108I2O7Si2
• Molecular Weight: 1347.58 g/mol
• Exact Mass: 1346.57
• IUPAC Name: (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CCC23)C[C@H](O)C[C@@H]1O.C=C1/C(=C\CC=O)C[C@H](C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@H](CC#CC(C)(C)C)C1=CCC2C(=O)CCC[C@]12C.C[Si](C)=O.II
• InChI: InChI=1S/C27H38O3.C20H36O2Si.C19H28O.C2H6OSi.I2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;1-15-16(11-10-12-21)13-17(19(2,3)4)14-18(15)22-23(8,9)20(5,6)7;1-14(8-6-12-18(2,3)4)15-10-11-16-17(20)9-7-13-19(15,16)5;1-4(2)3;1-2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3;11-12,17-18H,1,10,13-14H2,2-9H3;10,14,16H,7-9,11,13H2,1-5H3;1-2H3;/b20-10+,21-11-;16-11-;;;/t18-,22+,24?,25+,27-;17-,18-;14-,16?,19-;;/m101../s1
• InChIKey: TYQBSMVWGHVPOD-UXVZXYJJSA-N
• XLogP: 17.96
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.58
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine?

The IUPAC name of (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine (CID 161023097) is (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine.

What is the SMILES notation for (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine?

The canonical SMILES for (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CCC23)C[C@H](O)C[C@@H]1O.C=C1/C(=C\CC=O)C[C@H](C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@H](CC#CC(C)(C)C)C1=CCC2C(=O)CCC[C@]12C.C[Si](C)=O.II.

What is the InChIKey of (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine?

The InChIKey is TYQBSMVWGHVPOD-UXVZXYJJSA-N. The full InChI is InChI=1S/C27H38O3.C20H36O2Si.C19H28O.C2H6OSi.I2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;1-15-16(11-10-12-21)13-17(19(2,3)4)14-18(15)22-23(8,9)20(5,6)7;1-14(8-6-12-18(2,3)4)15-10-11-16-17(20)9-7-13-19(15,16)5;1-4(2)3;1-2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3;11-12,17-18H,1,10,13-14H2,2-9H3;10,14,16H,7-9,11,13H2,1-5H3;1-2H3;/b20-10+,21-11-;16-11-;;;/t18-,22+,24?,25+,27-;17-,18-;14-,16?,19-;;/m101../s1.

What are the key properties of (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine?

(7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine has a molecular weight of 1347.58 g/mol, XLogP of 17.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7aS)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(3Z)-3-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]propanal;cis-(1S,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;dimethyl(oxo)silane;molecular iodine is sourced from PubChem (CID 161023097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).