(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione

C20H20O4 — CID 102466908

IUPAC(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@H]1C(=C3CCCC[C@@H]32)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H20O4/c21-18-13-9-6-5-8(7-9)12(13)16-14(18)10-3-1-2-4-11(10)15-17(16)20(23)24-19(15)22/h5-6,8-9,11-13,15-17H,1-4,7H2/t8-,9+,11+,12+,13-,15+,16-,17+/m1/s1
InChIKeyQRBVJIWBAOEDRO-HCXLFACTSA-N
MW324.38 g/mol
LogP2.44
Rot. Bonds

About (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione

(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione (PubChem CID 102466908) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione.

Molecular Properties

Compound Name(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione
PubChem CID102466908
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@H]1C(=C3CCCC[C@@H]32)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H20O4/c21-18-13-9-6-5-8(7-9)12(13)16-14(18)10-3-1-2-4-11(10)15-17(16)20(23)24-19(15)22/h5-6,8-9,11-13,15-17H,1-4,7H2/t8-,9+,11+,12+,13-,15+,16-,17+/m1/s1
InChIKeyQRBVJIWBAOEDRO-HCXLFACTSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione?
The IUPAC name of (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione (CID 102466908) is (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione.
What is the SMILES notation for (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione?
The canonical SMILES for (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione is O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C(=C3CCCC[C@@H]32)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione?
The InChIKey is QRBVJIWBAOEDRO-HCXLFACTSA-N. The full InChI is InChI=1S/C20H20O4/c21-18-13-9-6-5-8(7-9)12(13)16-14(18)10-3-1-2-4-11(10)15-17(16)20(23)24-19(15)22/h5-6,8-9,11-13,15-17H,1-4,7H2/t8-,9+,11+,12+,13-,15+,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione?
(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione has a molecular weight of 324.38 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione is sourced from PubChem (CID 102466908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).