13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one

C28H16O7 — CID 54687126

IUPAC13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one
SMILESO=c1oc2cc3ccccc3cc2c(O)c1C1c2c(c3cc4ccccc4cc3oc2=O)OC1O
InChIInChI=1S/C28H16O7/c29-24-17-9-13-5-1-3-7-15(13)11-19(17)33-27(31)22(24)21-23-25(35-26(21)30)18-10-14-6-2-4-8-16(14)12-20(18)34-28(23)32/h1-12,21,26,29-30H
InChIKeySNOBARHJKARDDX-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.75
Rot. Bonds1

About 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one

13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one (PubChem CID 54687126) has the molecular formula C28H16O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one.

Molecular Properties

Compound Name13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one
PubChem CID54687126
Molecular FormulaC28H16O7
Molecular Weight464.43 g/mol
Exact Mass464.09
IUPAC Name13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one
SMILESO=c1oc2cc3ccccc3cc2c(O)c1C1c2c(c3cc4ccccc4cc3oc2=O)OC1O
InChIInChI=1S/C28H16O7/c29-24-17-9-13-5-1-3-7-15(13)11-19(17)33-27(31)22(24)21-23-25(35-26(21)30)18-10-14-6-2-4-8-16(14)12-20(18)34-28(23)32/h1-12,21,26,29-30H
InChIKeySNOBARHJKARDDX-UHFFFAOYSA-N
XLogP4.75
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781539
2-ethoxy-3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-8-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781506
naphtho[2,3-c]isochromen-5-one
CID 11379597
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
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3,4-dihydroxy-6-phenylchromen-2-one
CID 54690428
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
5-oxatricyclo[7.6.0.03,7]pentadeca-1,3(7),8,10,12,14-hexaene-4,6-dione
CID 71358715
4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
CID 54748924
(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424428
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CID 134839317

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one?
The IUPAC name of 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one (CID 54687126) is 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one.
What is the SMILES notation for 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one?
The canonical SMILES for 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one is O=c1oc2cc3ccccc3cc2c(O)c1C1c2c(c3cc4ccccc4cc3oc2=O)OC1O.
What is the InChIKey of 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one?
The InChIKey is SNOBARHJKARDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O7/c29-24-17-9-13-5-1-3-7-15(13)11-19(17)33-27(31)22(24)21-23-25(35-26(21)30)18-10-14-6-2-4-8-16(14)12-20(18)34-28(23)32/h1-12,21,26,29-30H.
What are the key properties of 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one?
13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one has a molecular weight of 464.43 g/mol, XLogP of 4.75, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one is sourced from PubChem (CID 54687126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).