(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione

C19H12O4 — CID 10614452

IUPAC(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
SMILESCOc1ccc2c(c1)[C@H]1C3=C(C(=O)OC3=O)[C@@H]2c2ccccc21
InChIInChI=1S/C19H12O4/c1-22-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(21)23-18(16)20/h2-8,14-15H,1H3/t14-,15+/m1/s1
InChIKeyXYTRBTSJXJYMSQ-CABCVRRESA-N
MW304.30 g/mol
LogP2.67
Rot. Bonds1

About (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione

(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione (PubChem CID 10614452) has the molecular formula C19H12O4 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione.

Molecular Properties

Compound Name(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
PubChem CID10614452
Molecular FormulaC19H12O4
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
SMILESCOc1ccc2c(c1)[C@H]1C3=C(C(=O)OC3=O)[C@@H]2c2ccccc21
InChIInChI=1S/C19H12O4/c1-22-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(21)23-18(16)20/h2-8,14-15H,1H3/t14-,15+/m1/s1
InChIKeyXYTRBTSJXJYMSQ-CABCVRRESA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione with MolForge

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Related Compounds

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CID 7055037
(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
CID 125492900
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CID 10762580
(1R,2S,3S,6R,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10785381
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(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione?
The IUPAC name of (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione (CID 10614452) is (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione.
What is the SMILES notation for (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione?
The canonical SMILES for (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione is COc1ccc2c(c1)[C@H]1C3=C(C(=O)OC3=O)[C@@H]2c2ccccc21.
What is the InChIKey of (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione?
The InChIKey is XYTRBTSJXJYMSQ-CABCVRRESA-N. The full InChI is InChI=1S/C19H12O4/c1-22-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(21)23-18(16)20/h2-8,14-15H,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione?
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione has a molecular weight of 304.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione is sourced from PubChem (CID 10614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).