(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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one

C43H74O4Si2 — CID 173198280

About (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one

(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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one (PubChem CID 173198280) has the molecular formula C43H74O4Si2 and a molecular weight of 711.23 g/mol. Its IUPAC name is (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one.

Molecular Properties

• Compound Name: (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one
• PubChem CID: 173198280
• Molecular Formula: C43H74O4Si2
• Molecular Weight: 711.23 g/mol
• Exact Mass: 710.51
• IUPAC Name: (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)CC(=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/C43H74O4Si2/c1-15-16-24-43(25-26-43)39(45)29-37(44)31(3)35-21-22-36-32(18-17-23-42(35,36)10)19-20-33-27-34(46-48(11,12)40(4,5)6)28-38(30(33)2)47-49(13,14)41(7,8)9/h16,19-20,24,31,34-38,44H,2,15,17-18,21-23,25-29H2,1,3-14H3/b24-16?,32-19+,33-20-/t31-,34+,35+,36-,37?,38-,42+/m0/s1
• InChIKey: JEIIBQJGSCDCNU-XNRXOUDZSA-N
• XLogP: 11.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.23
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one?

The IUPAC name of (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one (CID 173198280) is (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one.

What is the SMILES notation for (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one?

The canonical SMILES for (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)CC(=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 (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one?

The InChIKey is JEIIBQJGSCDCNU-XNRXOUDZSA-N. The full InChI is InChI=1S/C43H74O4Si2/c1-15-16-24-43(25-26-43)39(45)29-37(44)31(3)35-21-22-36-32(18-17-23-42(35,36)10)19-20-33-27-34(46-48(11,12)40(4,5)6)28-38(30(33)2)47-49(13,14)41(7,8)9/h16,19-20,24,31,34-38,44H,2,15,17-18,21-23,25-29H2,1,3-14H3/b24-16?,32-19+,33-20-/t31-,34+,35+,36-,37?,38-,42+/m0/s1.

What are the key properties of (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one?

(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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one has a molecular weight of 711.23 g/mol, XLogP of 11.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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-but-1-enylcyclopropyl)-3-hydroxypentan-1-one is sourced from PubChem (CID 173198280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).