5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one

C35H54O4 — CID 58668247

About 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one

5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one (PubChem CID 58668247) has the molecular formula C35H54O4 and a molecular weight of 538.81 g/mol. Its IUPAC name is 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one
• PubChem CID: 58668247
• Molecular Formula: C35H54O4
• Molecular Weight: 538.81 g/mol
• Exact Mass: 538.40
• IUPAC Name: 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one
• SMILES: C=C1C(=O)OC(C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)C1CCCCCCCC
• InChI: InChI=1S/C35H54O4/c1-6-7-8-9-10-11-14-29-25(4)34(38)39-33(29)20-23(2)30-17-18-31-26(13-12-19-35(30,31)5)15-16-27-21-28(36)22-32(37)24(27)3/h15-16,23,28-33,36-37H,3-4,6-14,17-22H2,1-2,5H3/b26-15+,27-16-/t23-,28-,29?,30-,31+,32+,33?,35-/m1/s1
• InChIKey: URQVQTMMKNFMFS-ZCJQNKLNSA-N
• XLogP: 8.00
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.81
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one (CID 58668247) is 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one.

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

The canonical SMILES for 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one is C=C1C(=O)OC(C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)C1CCCCCCCC.

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

The InChIKey is URQVQTMMKNFMFS-ZCJQNKLNSA-N. The full InChI is InChI=1S/C35H54O4/c1-6-7-8-9-10-11-14-29-25(4)34(38)39-33(29)20-23(2)30-17-18-31-26(13-12-19-35(30,31)5)15-16-27-21-28(36)22-32(37)24(27)3/h15-16,23,28-33,36-37H,3-4,6-14,17-22H2,1-2,5H3/b26-15+,27-16-/t23-,28-,29?,30-,31+,32+,33?,35-/m1/s1.

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

5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one has a molecular weight of 538.81 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one is sourced from PubChem (CID 58668247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).