propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate

C43H76O5Si2 — CID 57237150

About propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate

propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate (PubChem CID 57237150) has the molecular formula C43H76O5Si2 and a molecular weight of 729.25 g/mol. Its IUPAC name is propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate.

Molecular Properties

• Compound Name: propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate
• PubChem CID: 57237150
• Molecular Formula: C43H76O5Si2
• Molecular Weight: 729.25 g/mol
• Exact Mass: 728.52
• IUPAC Name: propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C(C)(C)C(=O)OCCC)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/C43H76O5Si2/c1-17-27-46-39(45)42(10,11)38(44)25-20-30(2)35-23-24-36-32(19-18-26-43(35,36)12)21-22-33-28-34(47-49(13,14)40(4,5)6)29-37(31(33)3)48-50(15,16)41(7,8)9/h20-22,25,30,34-38,44H,3,17-19,23-24,26-29H2,1-2,4-16H3/t30-,34-,35-,36+,37+,38-,43-/m1/s1
• InChIKey: JNWBXKKMCXDEQA-LQYNGIMRSA-N
• XLogP: 11.72
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.25
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate?

The IUPAC name of propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate (CID 57237150) is propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate.

What is the SMILES notation for propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate?

The canonical SMILES for propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C(C)(C)C(=O)OCCC)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 propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate?

The InChIKey is JNWBXKKMCXDEQA-LQYNGIMRSA-N. The full InChI is InChI=1S/C43H76O5Si2/c1-17-27-46-39(45)42(10,11)38(44)25-20-30(2)35-23-24-36-32(19-18-26-43(35,36)12)21-22-33-28-34(47-49(13,14)40(4,5)6)29-37(31(33)3)48-50(15,16)41(7,8)9/h20-22,25,30,34-38,44H,3,17-19,23-24,26-29H2,1-2,4-16H3/t30-,34-,35-,36+,37+,38-,43-/m1/s1.

What are the key properties of propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate?

propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate has a molecular weight of 729.25 g/mol, XLogP of 11.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (3R,6R)-6-[(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]-3-hydroxy-2,2-dimethylhept-4-enoate is sourced from PubChem (CID 57237150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).