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

C30H44O4 — CID 11619726

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

5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (PubChem CID 11619726) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
• PubChem CID: 11619726
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
• SMILES: C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H](C(C)CC4OC(=O)C(=C)C4CC)CC[C@@H]23)CC(O)C(C)C1O
• InChI: InChI=1S/C30H44O4/c1-7-23-19(4)29(33)34-27(23)15-17(2)24-12-13-25-21(9-8-14-30(24,25)6)10-11-22-16-26(31)20(5)28(32)18(22)3/h10-11,17,20,23-28,31-32H,3-4,7-9,12-16H2,1-2,5-6H3/b21-10-,22-11+/t17?,20?,23?,24-,25+,26?,27?,28?,30-/m1/s1
• InChIKey: GTLJMMKTTKGGNF-XACFYIFRSA-N
• XLogP: 5.91
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	5.91
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-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one?

The IUPAC name of 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one (CID 11619726) is 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one.

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

The canonical SMILES for 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one is C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H](C(C)CC4OC(=O)C(=C)C4CC)CC[C@@H]23)CC(O)C(C)C1O.

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

The InChIKey is GTLJMMKTTKGGNF-XACFYIFRSA-N. The full InChI is InChI=1S/C30H44O4/c1-7-23-19(4)29(33)34-27(23)15-17(2)24-12-13-25-21(9-8-14-30(24,25)6)10-11-22-16-26(31)20(5)28(32)18(22)3/h10-11,17,20,23-28,31-32H,3-4,7-9,12-16H2,1-2,5-6H3/b21-10-,22-11+/t17?,20?,23?,24-,25+,26?,27?,28?,30-/m1/s1.

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

5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one has a molecular weight of 468.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 11619726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).