(6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol

C50H84O7SSi2 — CID 54121462

About (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol

(6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol (PubChem CID 54121462) has the molecular formula C50H84O7SSi2 and a molecular weight of 885.45 g/mol. Its IUPAC name is (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol.

Molecular Properties

• Compound Name: (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol
• PubChem CID: 54121462
• Molecular Formula: C50H84O7SSi2
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.55
• IUPAC Name: (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol
• SMILES: CC1=C(C=CC2=CCC[C@]3(C)[C@@H]([C@H](C)C(C(O)CC(C)(C)OC4CCCCO4)S(=O)(=O)c4ccccc4)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/C50H84O7SSi2/c1-35-38(32-39(56-59(12,13)47(3,4)5)33-44(35)57-60(14,15)48(6,7)8)27-26-37-22-21-30-50(11)41(28-29-42(37)50)36(2)46(58(52,53)40-23-17-16-18-24-40)43(51)34-49(9,10)55-45-25-19-20-31-54-45/h16-18,22-24,26-27,36,39,41-46,51H,19-21,25,28-34H2,1-15H3/t36-,39+,41+,42-,43?,44-,45?,46?,50+/m0/s1
• InChIKey: NNZBEAKAYHEORS-ZHBIMFNYSA-N
• XLogP: 12.74
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?

The IUPAC name of (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol (CID 54121462) is (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol.

What is the SMILES notation for (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?

The canonical SMILES for (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol is CC1=C(C=CC2=CCC[C@]3(C)[C@@H]([C@H](C)C(C(O)CC(C)(C)OC4CCCCO4)S(=O)(=O)c4ccccc4)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 (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?

The InChIKey is NNZBEAKAYHEORS-ZHBIMFNYSA-N. The full InChI is InChI=1S/C50H84O7SSi2/c1-35-38(32-39(56-59(12,13)47(3,4)5)33-44(35)57-60(14,15)48(6,7)8)27-26-37-22-21-30-50(11)41(28-29-42(37)50)36(2)46(58(52,53)40-23-17-16-18-24-40)43(51)34-49(9,10)55-45-25-19-20-31-54-45/h16-18,22-24,26-27,36,39,41-46,51H,19-21,25,28-34H2,1-15H3/t36-,39+,41+,42-,43?,44-,45?,46?,50+/m0/s1.

What are the key properties of (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?

(6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol has a molecular weight of 885.45 g/mol, XLogP of 12.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(1R,3aR,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-5-(benzenesulfonyl)-2-methyl-2-(oxan-2-yloxy)heptan-4-ol is sourced from PubChem (CID 54121462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).