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

C30H44O6 — CID 11684760

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

5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one (PubChem CID 11684760) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
• PubChem CID: 11684760
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
• SMILES: C=C1CC(CC(C)[C@H]2CC[C@H]3/C(=C\C=C4/CC(O)C(OCCCO)C(O)C4=C)CCC[C@]23C)OC1=O
• InChI: InChI=1S/C30H44O6/c1-18(15-23-16-19(2)29(34)36-23)24-10-11-25-21(7-5-12-30(24,25)4)8-9-22-17-26(32)28(27(33)20(22)3)35-14-6-13-31/h8-9,18,23-28,31-33H,2-3,5-7,10-17H2,1,4H3/b21-8-,22-9+/t18?,23?,24-,25+,26?,27?,28?,30-/m1/s1
• InChIKey: CDEKJLAKXICDLO-PLOCKPNGSA-N
• XLogP: 4.40
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one (CID 11684760) is 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one.

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

The canonical SMILES for 5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one is C=C1CC(CC(C)[C@H]2CC[C@H]3/C(=C\C=C4/CC(O)C(OCCCO)C(O)C4=C)CCC[C@]23C)OC1=O.

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

The InChIKey is CDEKJLAKXICDLO-PLOCKPNGSA-N. The full InChI is InChI=1S/C30H44O6/c1-18(15-23-16-19(2)29(34)36-23)24-10-11-25-21(7-5-12-30(24,25)4)8-9-22-17-26(32)28(27(33)20(22)3)35-14-6-13-31/h8-9,18,23-28,31-33H,2-3,5-7,10-17H2,1,4H3/b21-8-,22-9+/t18?,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-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one?

5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one has a molecular weight of 500.68 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 11684760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).