(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C18H12O3 — CID 11807956

IUPAC(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1OC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12
InChIInChI=1S/C18H12O3/c19-17-15-13-9-5-1-2-6-10(9)14(16(15)18(20)21-17)12-8-4-3-7-11(12)13/h1-8,13-16H/t13?,14?,15-,16+
InChIKeyPSKVQQJLLWSBFV-STONLHKKSA-N
MW276.29 g/mol
LogP2.59
Rot. Bonds

About (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 11807956) has the molecular formula C18H12O3 and a molecular weight of 276.29 g/mol. Its IUPAC name is (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID11807956
Molecular FormulaC18H12O3
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Name(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1OC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12
InChIInChI=1S/C18H12O3/c19-17-15-13-9-5-1-2-6-10(9)14(16(15)18(20)21-17)12-8-4-3-7-11(12)13/h1-8,13-16H/t13?,14?,15-,16+
InChIKeyPSKVQQJLLWSBFV-STONLHKKSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 11807956) is (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1OC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12.
What is the InChIKey of (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is PSKVQQJLLWSBFV-STONLHKKSA-N. The full InChI is InChI=1S/C18H12O3/c19-17-15-13-9-5-1-2-6-10(9)14(16(15)18(20)21-17)12-8-4-3-7-11(12)13/h1-8,13-16H/t13?,14?,15-,16+.
What are the key properties of (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 276.29 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 11807956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).