(1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol

C43H74O3Si2 — CID 91365737

About (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol

(1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol (PubChem CID 91365737) has the molecular formula C43H74O3Si2 and a molecular weight of 695.23 g/mol. Its IUPAC name is (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol.

Molecular Properties

• Compound Name: (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol
• PubChem CID: 91365737
• Molecular Formula: C43H74O3Si2
• Molecular Weight: 695.23 g/mol
• Exact Mass: 694.52
• IUPAC Name: (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(C=CCC)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/C43H74O3Si2/c1-15-16-26-43(27-28-43)39(44)24-19-31(2)36-22-23-37-33(18-17-25-42(36,37)10)20-21-34-29-35(45-47(11,12)40(4,5)6)30-38(32(34)3)46-48(13,14)41(7,8)9/h16,19-21,24,26,31,35-39,44H,3,15,17-18,22-23,25,27-30H2,1-2,4-14H3/t31-,35-,36-,37+,38+,39-,42-/m1/s1
• InChIKey: SZUMCCHQKOJLFZ-FBYSURAQSA-N
• XLogP: 12.49
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.23
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol?

The IUPAC name of (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol (CID 91365737) is (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol.

What is the SMILES notation for (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol?

The canonical SMILES for (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(C=CCC)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 (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol?

The InChIKey is SZUMCCHQKOJLFZ-FBYSURAQSA-N. The full InChI is InChI=1S/C43H74O3Si2/c1-15-16-26-43(27-28-43)39(44)24-19-31(2)36-22-23-37-33(18-17-25-42(36,37)10)20-21-34-29-35(45-47(11,12)40(4,5)6)30-38(32(34)3)46-48(13,14)41(7,8)9/h16,19-21,24,26,31,35-39,44H,3,15,17-18,22-23,25,27-30H2,1-2,4-14H3/t31-,35-,36-,37+,38+,39-,42-/m1/s1.

What are the key properties of (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol?

(1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol has a molecular weight of 695.23 g/mol, XLogP of 12.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-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]-1-(1-but-1-enylcyclopropyl)pent-2-en-1-ol is sourced from PubChem (CID 91365737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).