(4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

C49H80O7SSi2 — CID 54320186

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

(4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 54320186) 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-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

Molecular Properties

• Compound Name: (4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 54320186
• Molecular Formula: C49H80O7SSi2
• Molecular Weight: 869.41 g/mol
• Exact Mass: 868.52
• IUPAC Name: (4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• SMILES: C=C1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(S(=O)(=O)c2ccccc2)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C(O)CCC3(C4(C)OCCO4)CC3)CC[C@@H]12
• InChI: InChI=1S/C49H80O7SSi2/c1-35-33-43(55-58(11,12)44(3,4)5)49(56-59(13,14)45(6,7)8,57(51,52)39-20-16-15-17-21-39)34-38(35)23-22-37-19-18-27-46(9)40(24-25-41(37)46)36(2)42(50)26-28-48(29-30-48)47(10)53-31-32-54-47/h15-17,20-23,36,40-43,50H,1,18-19,24-34H2,2-14H3/t36-,40+,41-,42?,43?,46+,49?/m0/s1
• InChIKey: SRCBTYKVONZIIS-NGHSIGCTSA-N
• XLogP: 12.31
• 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	12.31
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-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The IUPAC name of (4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 54320186) is (4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

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

The canonical SMILES for (4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is C=C1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(S(=O)(=O)c2ccccc2)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C(O)CCC3(C4(C)OCCO4)CC3)CC[C@@H]12.

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

The InChIKey is SRCBTYKVONZIIS-NGHSIGCTSA-N. The full InChI is InChI=1S/C49H80O7SSi2/c1-35-33-43(55-58(11,12)44(3,4)5)49(56-59(13,14)45(6,7)8,57(51,52)39-20-16-15-17-21-39)34-38(35)23-22-37-19-18-27-46(9)40(24-25-41(37)46)36(2)42(50)26-28-48(29-30-48)47(10)53-31-32-54-47/h15-17,20-23,36,40-43,50H,1,18-19,24-34H2,2-14H3/t36-,40+,41-,42?,43?,46+,49?/m0/s1.

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

(4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 869.41 g/mol, XLogP of 12.31, 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-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 54320186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).