17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one

C24H16O6 — CID 12735698

IUPAC17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one
SMILESO=c1oc2ccccc2c2c1C1CC(c3ccc(O)cc3)(Oc3cc(O)ccc31)O2
InChIInChI=1S/C24H16O6/c25-14-7-5-13(6-8-14)24-12-18(16-10-9-15(26)11-20(16)29-24)21-22(30-24)17-3-1-2-4-19(17)28-23(21)27/h1-11,18,25-26H,12H2
InChIKeyOWGWIOAZISMZMK-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.36
Rot. Bonds1

About 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one

17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one (PubChem CID 12735698) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one.

Molecular Properties

Compound Name17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one
PubChem CID12735698
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one
SMILESO=c1oc2ccccc2c2c1C1CC(c3ccc(O)cc3)(Oc3cc(O)ccc31)O2
InChIInChI=1S/C24H16O6/c25-14-7-5-13(6-8-14)24-12-18(16-10-9-15(26)11-20(16)29-24)21-22(30-24)17-3-1-2-4-19(17)28-23(21)27/h1-11,18,25-26H,12H2
InChIKeyOWGWIOAZISMZMK-UHFFFAOYSA-N
XLogP4.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one with MolForge

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Related Compounds

13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
CID 102492856
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
CID 74340005
(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137085351
10-amino-7-(4-hydroxy-2-oxochromen-3-yl)-7H-chromeno[3,2-c]chromen-6-one
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methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 91638083
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
22-hydroxy-4,12,18-trioxa-14,16-diazahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),5,7,9,13,17(25),19(24),20,22-nonaene-3,15-dione
CID 171344888
4-hydroxy-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54750304
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
CID 12993495
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CID 46914997

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one?
The IUPAC name of 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one (CID 12735698) is 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one.
What is the SMILES notation for 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one?
The canonical SMILES for 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one is O=c1oc2ccccc2c2c1C1CC(c3ccc(O)cc3)(Oc3cc(O)ccc31)O2.
What is the InChIKey of 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one?
The InChIKey is OWGWIOAZISMZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O6/c25-14-7-5-13(6-8-14)24-12-18(16-10-9-15(26)11-20(16)29-24)21-22(30-24)17-3-1-2-4-19(17)28-23(21)27/h1-11,18,25-26H,12H2.
What are the key properties of 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one?
17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one has a molecular weight of 400.39 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one is sourced from PubChem (CID 12735698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).