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

C34H52O5 — CID 91474846

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

(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (PubChem CID 91474846) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• PubChem CID: 91474846
• Molecular Formula: C34H52O5
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.38
• IUPAC Name: (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
• InChI: InChI=1S/C34H52O5/c1-20(2)17-27-23(5)33(38)39-31(27)18-21(3)28-13-14-29-24(9-7-15-34(28,29)6)11-12-25-19-30(36)26(10-8-16-35)32(37)22(25)4/h11-12,20-21,26-32,35-37H,4-5,7-10,13-19H2,1-3,6H3/t21-,26+,27-,28-,29+,30-,31-,32-,34-/m1/s1
• InChIKey: HTQJMYRTZTVJBH-ZUAOCKETSA-N
• XLogP: 6.30
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (CID 91474846) is (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

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

The canonical SMILES for (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O.

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

The InChIKey is HTQJMYRTZTVJBH-ZUAOCKETSA-N. The full InChI is InChI=1S/C34H52O5/c1-20(2)17-27-23(5)33(38)39-31(27)18-21(3)28-13-14-29-24(9-7-15-34(28,29)6)11-12-25-19-30(36)26(10-8-16-35)32(37)22(25)4/h11-12,20-21,26-32,35-37H,4-5,7-10,13-19H2,1-3,6H3/t21-,26+,27-,28-,29+,30-,31-,32-,34-/m1/s1.

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

(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one has a molecular weight of 540.79 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 91474846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).