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

C41H72O4Si2 — CID 87934007

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

(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one (PubChem CID 87934007) has the molecular formula C41H72O4Si2 and a molecular weight of 685.20 g/mol. Its IUPAC name is (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one
• PubChem CID: 87934007
• Molecular Formula: C41H72O4Si2
• Molecular Weight: 685.20 g/mol
• Exact Mass: 684.50
• IUPAC Name: (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)CC(=O)C4(CC)CC4)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/C41H72O4Si2/c1-15-41(23-24-41)37(43)27-35(42)29(3)33-20-21-34-30(17-16-22-40(33,34)10)18-19-31-25-32(44-46(11,12)38(4,5)6)26-36(28(31)2)45-47(13,14)39(7,8)9/h18-19,29,32-36,42H,2,15-17,20-27H2,1,3-14H3/b30-18+,31-19-/t29-,32+,33+,34-,35?,36-,40+/m0/s1
• InChIKey: RXRKACZKLIQHLK-NEDRJBTRSA-N
• XLogP: 11.33
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.20
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one (CID 87934007) is (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one.

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

The canonical SMILES for (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)CC(=O)C4(CC)CC4)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 (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one?

The InChIKey is RXRKACZKLIQHLK-NEDRJBTRSA-N. The full InChI is InChI=1S/C41H72O4Si2/c1-15-41(23-24-41)37(43)27-35(42)29(3)33-20-21-34-30(17-16-22-40(33,34)10)18-19-31-25-32(44-46(11,12)38(4,5)6)26-36(28(31)2)45-47(13,14)39(7,8)9/h18-19,29,32-36,42H,2,15-17,20-27H2,1,3-14H3/b30-18+,31-19-/t29-,32+,33+,34-,35?,36-,40+/m0/s1.

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

(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one has a molecular weight of 685.20 g/mol, XLogP of 11.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1-ethylcyclopropyl)-3-hydroxypentan-1-one is sourced from PubChem (CID 87934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).