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

C49H88O5Si2 — CID 87934043

About (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

(3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 87934043) has the molecular formula C49H88O5Si2 and a molecular weight of 813.41 g/mol. Its IUPAC name is (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

Molecular Properties

• Compound Name: (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 87934043
• Molecular Formula: C49H88O5Si2
• Molecular Weight: 813.41 g/mol
• Exact Mass: 812.62
• IUPAC Name: (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](O)CCC4(C5(CCCCCCC)OCCO5)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/C49H88O5Si2/c1-15-16-17-18-19-28-49(51-32-33-52-49)48(30-31-48)29-26-43(50)37(3)41-24-25-42-38(21-20-27-47(41,42)10)22-23-39-34-40(53-55(11,12)45(4,5)6)35-44(36(39)2)54-56(13,14)46(7,8)9/h22-23,37,40-44,50H,2,15-21,24-35H2,1,3-14H3/b38-22+,39-23-/t37-,40+,41+,42-,43-,44-,47+/m0/s1
• InChIKey: IPRZGZKVUWIUDB-JGDXIAHTSA-N
• XLogP: 13.85
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.41
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The IUPAC name of (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 87934043) is (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

What is the SMILES notation for (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The canonical SMILES for (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](O)CCC4(C5(CCCCCCC)OCCO5)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 (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The InChIKey is IPRZGZKVUWIUDB-JGDXIAHTSA-N. The full InChI is InChI=1S/C49H88O5Si2/c1-15-16-17-18-19-28-49(51-32-33-52-49)48(30-31-48)29-26-43(50)37(3)41-24-25-42-38(21-20-27-47(41,42)10)22-23-39-34-40(53-55(11,12)45(4,5)6)35-44(36(39)2)54-56(13,14)46(7,8)9/h22-23,37,40-44,50H,2,15-21,24-35H2,1,3-14H3/b38-22+,39-23-/t37-,40+,41+,42-,43-,44-,47+/m0/s1.

What are the key properties of (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

(3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 813.41 g/mol, XLogP of 13.85, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,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-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 87934043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).