(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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

C54H90O7SSi2 — CID 56996580

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-hexan-2-yl-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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 56996580) has the molecular formula C54H90O7SSi2 and a molecular weight of 939.55 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-hexan-2-yl-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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 56996580
• Molecular Formula: C54H90O7SSi2
• Molecular Weight: 939.55 g/mol
• Exact Mass: 938.59
• 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-hexan-2-yl-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(C)CCCC)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/C54H90O7SSi2/c1-16-17-22-38(2)54(58-33-34-59-54)53(31-32-53)37-48(62(56,57)44-24-19-18-20-25-44)49(55)40(4)45-28-29-46-41(23-21-30-52(45,46)11)26-27-42-35-43(60-63(12,13)50(5,6)7)36-47(39(42)3)61-64(14,15)51(8,9)10/h18-20,24-27,38,40,43,45-49,55H,3,16-17,21-23,28-37H2,1-2,4-15H3/t38?,40-,43+,45+,46-,47-,48?,49?,52+/m0/s1
• InChIKey: CJMOKOGGVOEBEV-JFRKKQESSA-N
• XLogP: 13.77
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.55
LogP ≤ 5	13.77
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-hexan-2-yl-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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 56996580) 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-hexan-2-yl-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-hexan-2-yl-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-hexan-2-yl-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(C)CCCC)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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The InChIKey is CJMOKOGGVOEBEV-JFRKKQESSA-N. The full InChI is InChI=1S/C54H90O7SSi2/c1-16-17-22-38(2)54(58-33-34-59-54)53(31-32-53)37-48(62(56,57)44-24-19-18-20-25-44)49(55)40(4)45-28-29-46-41(23-21-30-52(45,46)11)26-27-42-35-43(60-63(12,13)50(5,6)7)36-47(39(42)3)61-64(14,15)51(8,9)10/h18-20,24-27,38,40,43,45-49,55H,3,16-17,21-23,28-37H2,1-2,4-15H3/t38?,40-,43+,45+,46-,47-,48?,49?,52+/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-hexan-2-yl-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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 939.55 g/mol, XLogP of 13.77, 17 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-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 56996580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).