(1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol

C34H40O4 — CID 139205920

About (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol

(1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol (PubChem CID 139205920) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol.

Molecular Properties

• Compound Name: (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol
• PubChem CID: 139205920
• Molecular Formula: C34H40O4
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.29
• IUPAC Name: (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol
• SMILES: O[C@]12CCC[C@H]1CC[C@H]1c3ccccc3[C@@H]3O[C@@H]3[C@H]12.O[C@]12CCC[C@H]1CC[C@H]1c3ccccc3[C@@H]3O[C@@H]3[C@H]12
• InChI: InChI=1S/2C17H20O2/c2*18-17-9-3-4-10(17)7-8-12-11-5-1-2-6-13(11)15-16(19-15)14(12)17/h2*1-2,5-6,10,12,14-16,18H,3-4,7-9H2/t2*10-,12-,14-,15-,16+,17+/m00/s1
• InChIKey: BNWWYFTXQJNHDA-PFDZEFMASA-N
• XLogP: 6.33
• TPSA: 65.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol?

The IUPAC name of (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol (CID 139205920) is (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol.

What is the SMILES notation for (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol?

The canonical SMILES for (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol is O[C@]12CCC[C@H]1CC[C@H]1c3ccccc3[C@@H]3O[C@@H]3[C@H]12.O[C@]12CCC[C@H]1CC[C@H]1c3ccccc3[C@@H]3O[C@@H]3[C@H]12.

What is the InChIKey of (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol?

The InChIKey is BNWWYFTXQJNHDA-PFDZEFMASA-N. The full InChI is InChI=1S/2C17H20O2/c2*18-17-9-3-4-10(17)7-8-12-11-5-1-2-6-13(11)15-16(19-15)14(12)17/h2*1-2,5-6,10,12,14-16,18H,3-4,7-9H2/t2*10-,12-,14-,15-,16+,17+/m00/s1.

What are the key properties of (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol?

(1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol has a molecular weight of 512.69 g/mol, XLogP of 6.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol is sourced from PubChem (CID 139205920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).