(4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

C49H80O7SSi2 — CID 90949894

About (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

(4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 90949894) has the molecular formula C49H80O7SSi2 and a molecular weight of 869.41 g/mol. Its IUPAC name is (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

Molecular Properties

• Compound Name: (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 90949894
• Molecular Formula: C49H80O7SSi2
• Molecular Weight: 869.41 g/mol
• Exact Mass: 868.52
• IUPAC Name: (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CC4(C5(C)OCCO5)CC4)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/C49H80O7SSi2/c1-34-37(31-38(55-58(11,12)45(3,4)5)32-42(34)56-59(13,14)46(6,7)8)23-22-36-19-18-26-47(9)40(24-25-41(36)47)35(2)44(50)43(57(51,52)39-20-16-15-17-21-39)33-49(27-28-49)48(10)53-29-30-54-48/h15-17,20-23,35,38,40-44,50H,1,18-19,24-33H2,2-14H3/t35-,38+,40+,41-,42-,43?,44?,47+/m0/s1
• InChIKey: SNHFSNGGVLEYAF-LMICCVTGSA-N
• XLogP: 11.96
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.41
LogP ≤ 5	11.96
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 (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The IUPAC name of (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 90949894) is (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

What is the SMILES notation for (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The canonical SMILES for (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CC4(C5(C)OCCO5)CC4)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 (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The InChIKey is SNHFSNGGVLEYAF-LMICCVTGSA-N. The full InChI is InChI=1S/C49H80O7SSi2/c1-34-37(31-38(55-58(11,12)45(3,4)5)32-42(34)56-59(13,14)46(6,7)8)23-22-36-19-18-26-47(9)40(24-25-41(36)47)35(2)44(50)43(57(51,52)39-20-16-15-17-21-39)33-49(27-28-49)48(10)53-29-30-54-48/h15-17,20-23,35,38,40-44,50H,1,18-19,24-33H2,2-14H3/t35-,38+,40+,41-,42-,43?,44?,47+/m0/s1.

What are the key properties of (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

(4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 869.41 g/mol, XLogP of 11.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1R,3aS,7aR)-4-[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]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 90949894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).