(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one

C38H68O3Si2 — CID 10794054

About (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one (PubChem CID 10794054) has the molecular formula C38H68O3Si2 and a molecular weight of 629.13 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one
• PubChem CID: 10794054
• Molecular Formula: C38H68O3Si2
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.47
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one
• SMILES: C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)=O)CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H68O3Si2/c1-27(17-15-18-28(2)39)33-22-23-34-30(19-16-24-38(33,34)10)20-21-31-25-32(40-42(11,12)36(4,5)6)26-35(29(31)3)41-43(13,14)37(7,8)9/h20-21,27,32-35H,3,15-19,22-26H2,1-2,4-14H3/b30-20+,31-21+/t27-,32+,33-,34+,35+,38-/m1/s1
• InChIKey: ORIANIZRPTYKHO-QXMYDDFESA-N
• XLogP: 11.58
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one (CID 10794054) is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)=O)CC[C@@H]23)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one?

The InChIKey is ORIANIZRPTYKHO-QXMYDDFESA-N. The full InChI is InChI=1S/C38H68O3Si2/c1-27(17-15-18-28(2)39)33-22-23-34-30(19-16-24-38(33,34)10)20-21-31-25-32(40-42(11,12)36(4,5)6)26-35(29(31)3)41-43(13,14)37(7,8)9/h20-21,27,32-35H,3,15-19,22-26H2,1-2,4-14H3/b30-20+,31-21+/t27-,32+,33-,34+,35+,38-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one?

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one has a molecular weight of 629.13 g/mol, XLogP of 11.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-one is sourced from PubChem (CID 10794054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).