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

C28H40O4 — CID 90765227

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

5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one (PubChem CID 90765227) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one
• PubChem CID: 90765227
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one
• SMILES: C=C1CC(CC[C@@H](C)[C@H]2CCC3C(=CC=C4C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)OC1=O
• InChI: InChI=1S/C28H40O4/c1-17(7-10-23-14-18(2)27(31)32-23)24-11-12-25-20(6-5-13-28(24,25)4)8-9-21-15-22(29)16-26(30)19(21)3/h8-9,17,22-26,29-30H,2-3,5-7,10-16H2,1,4H3/t17-,22-,23?,24-,25?,26+,28-/m1/s1
• InChIKey: ODCAUHMULFAHFV-ZRWYXVDQSA-N
• XLogP: 5.42
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one (CID 90765227) is 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one.

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

The canonical SMILES for 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one is C=C1CC(CC[C@@H](C)[C@H]2CCC3C(=CC=C4C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)OC1=O.

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

The InChIKey is ODCAUHMULFAHFV-ZRWYXVDQSA-N. The full InChI is InChI=1S/C28H40O4/c1-17(7-10-23-14-18(2)27(31)32-23)24-11-12-25-20(6-5-13-28(24,25)4)8-9-21-15-22(29)16-26(30)19(21)3/h8-9,17,22-26,29-30H,2-3,5-7,10-16H2,1,4H3/t17-,22-,23?,24-,25?,26+,28-/m1/s1.

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

5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one has a molecular weight of 440.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 90765227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).