(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione

C19H14O4 — CID 98539226

IUPAC(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
SMILESCO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C19H14O4/c1-22-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14-16(19)18(21)23-17(14)20/h2-9,14-16H,1H3/t14-,15+,16-,19-/m1/s1
InChIKeyJVUYITYOPQCFKX-YYAJDYIMSA-N
MW306.32 g/mol
LogP2.62
Rot. Bonds1

About (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione

(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione (PubChem CID 98539226) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
PubChem CID98539226
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
SMILESCO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C19H14O4/c1-22-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14-16(19)18(21)23-17(14)20/h2-9,14-16H,1H3/t14-,15+,16-,19-/m1/s1
InChIKeyJVUYITYOPQCFKX-YYAJDYIMSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione?
The IUPAC name of (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione (CID 98539226) is (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione.
What is the SMILES notation for (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione?
The canonical SMILES for (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione is CO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione?
The InChIKey is JVUYITYOPQCFKX-YYAJDYIMSA-N. The full InChI is InChI=1S/C19H14O4/c1-22-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14-16(19)18(21)23-17(14)20/h2-9,14-16H,1H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione?
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione has a molecular weight of 306.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione is sourced from PubChem (CID 98539226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).