7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione

C19H16O6 — CID 163061938

IUPAC7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
SMILESCC1=CC(=O)C2C(O)(CCC34OC23C(=O)c2cccc(O)c2C4=O)C1
InChIInChI=1S/C19H16O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,14,20,24H,5-6,8H2,1H3
InChIKeyNEXBQCMCKLMADP-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.34
Rot. Bonds

About 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione

7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione (PubChem CID 163061938) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione.

Molecular Properties

Compound Name7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
PubChem CID163061938
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
SMILESCC1=CC(=O)C2C(O)(CCC34OC23C(=O)c2cccc(O)c2C4=O)C1
InChIInChI=1S/C19H16O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,14,20,24H,5-6,8H2,1H3
InChIKeyNEXBQCMCKLMADP-UHFFFAOYSA-N
XLogP1.34
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
CID 85057577
2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
CID 11456644
methyl 2-[(1S,3S,4aR,10aS)-4a-[[(1S,3S,4aS,10aS)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895162
methyl 2-[(1S,3S,4aR,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895163
methyl 2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895164
2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 95790060
(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-3-(2-hydroxyethyl)-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162812848
2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 102220230
bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
CID 11456643

Frequently Asked Questions

What is the IUPAC name of 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione?
The IUPAC name of 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione (CID 163061938) is 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione.
What is the SMILES notation for 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione?
The canonical SMILES for 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione is CC1=CC(=O)C2C(O)(CCC34OC23C(=O)c2cccc(O)c2C4=O)C1.
What is the InChIKey of 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione?
The InChIKey is NEXBQCMCKLMADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,14,20,24H,5-6,8H2,1H3.
What are the key properties of 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione?
7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione has a molecular weight of 340.33 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione is sourced from PubChem (CID 163061938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).