1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one

C38H62O3Si — CID 54236540

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

1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one (PubChem CID 54236540) has the molecular formula C38H62O3Si and a molecular weight of 595.00 g/mol. Its IUPAC name is 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one
• PubChem CID: 54236540
• Molecular Formula: C38H62O3Si
• Molecular Weight: 595.00 g/mol
• Exact Mass: 594.45
• IUPAC Name: 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one
• SMILES: C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C=CC(O)C3(C(=O)CCCC)CC3)CC[C@@H]12
• InChI: InChI=1S/C38H62O3Si/c1-10-11-14-34(39)38(24-25-38)35(40)22-16-28(3)32-20-21-33-29(13-12-23-37(32,33)7)17-18-30-26-31(19-15-27(30)2)41-42(8,9)36(4,5)6/h16-18,22,28,31-33,35,40H,2,10-15,19-21,23-26H2,1,3-9H3/t28-,31?,32-,33+,35?,37-/m1/s1
• InChIKey: QMYXODRDTFAIMY-GNZMVCIYSA-N
• XLogP: 10.28
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	10.28
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 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one?

The IUPAC name of 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one (CID 54236540) is 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one.

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

The canonical SMILES for 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one is C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C=CC(O)C3(C(=O)CCCC)CC3)CC[C@@H]12.

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

The InChIKey is QMYXODRDTFAIMY-GNZMVCIYSA-N. The full InChI is InChI=1S/C38H62O3Si/c1-10-11-14-34(39)38(24-25-38)35(40)22-16-28(3)32-20-21-33-29(13-12-23-37(32,33)7)17-18-30-26-31(19-15-27(30)2)41-42(8,9)36(4,5)6/h16-18,22,28,31-33,35,40H,2,10-15,19-21,23-26H2,1,3-9H3/t28-,31?,32-,33+,35?,37-/m1/s1.

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

1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one has a molecular weight of 595.00 g/mol, XLogP of 10.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4R)-4-[(1R,3aS,7aR)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]pentan-1-one is sourced from PubChem (CID 54236540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).