5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one

C29H40O4 — CID 91607746

About 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one

5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one (PubChem CID 91607746) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one
• PubChem CID: 91607746
• Molecular Formula: C29H40O4
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.29
• IUPAC Name: 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one
• SMILES: C=C1CC(C=C[C@@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)OC1=O
• InChI: InChI=1S/C29H40O4/c1-17(8-11-23-15-18(2)28(32)33-23)24-12-13-25-21(7-6-14-29(24,25)5)9-10-22-16-26(30)20(4)27(31)19(22)3/h8-11,17,20,23-27,30-31H,2-3,6-7,12-16H2,1,4-5H3/t17-,20+,23?,24-,25+,26-,27-,29-/m1/s1
• InChIKey: OLXDCXMJSHLJJO-MCSVSKSJSA-N
• XLogP: 5.44
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one?

The IUPAC name of 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one (CID 91607746) is 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one.

What is the SMILES notation for 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one?

The canonical SMILES for 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one is C=C1CC(C=C[C@@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)OC1=O.

What is the InChIKey of 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one?

The InChIKey is OLXDCXMJSHLJJO-MCSVSKSJSA-N. The full InChI is InChI=1S/C29H40O4/c1-17(8-11-23-15-18(2)28(32)33-23)24-12-13-25-21(7-6-14-29(24,25)5)9-10-22-16-26(30)20(4)27(31)19(22)3/h8-11,17,20,23-27,30-31H,2-3,6-7,12-16H2,1,4-5H3/t17-,20+,23?,24-,25+,26-,27-,29-/m1/s1.

What are the key properties of 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one?

5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one has a molecular weight of 452.64 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 91607746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).