3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one

C21H20O7 — CID 127043399

IUPAC3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one
SMILESCOc1cc2c(c3oc(=O)c(-c4ccc(O)cc4O)cc13)C(C)(C)C(CO)O2
InChIInChI=1S/C21H20O7/c1-21(2)17(9-22)27-16-8-15(26-3)13-7-12(20(25)28-19(13)18(16)21)11-5-4-10(23)6-14(11)24/h4-8,17,22-24H,9H2,1-3H3
InChIKeyBKRFECZQZLQIAY-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.91
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one

3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one (PubChem CID 127043399) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one
PubChem CID127043399
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one
SMILESCOc1cc2c(c3oc(=O)c(-c4ccc(O)cc4O)cc13)C(C)(C)C(CO)O2
InChIInChI=1S/C21H20O7/c1-21(2)17(9-22)27-16-8-15(26-3)13-7-12(20(25)28-19(13)18(16)21)11-5-4-10(23)6-14(11)24/h4-8,17,22-24H,9H2,1-3H3
InChIKeyBKRFECZQZLQIAY-UHFFFAOYSA-N
XLogP2.91
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one with MolForge

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Related Compounds

(2R)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H-furo[3,2-g]chromen-7-one
CID 162964938
(2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-2H-furo[2,3-c]xanthen-6-one
CID 139081756
2-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-5-ol
CID 15160990
2-(2,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one
CID 162898919
5,7,8-trimethoxy-3-phenylchromen-2-one
CID 134912099
10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
CID 5319768
(2R)-2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 163076721
5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)chromen-2-one
CID 95401069
4-methoxybenzene-1,3-diol;2-methyloxirane
CID 131711455
7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-2-one
CID 71722134
(6aS,12aS)-9-hydroxy-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 25202818
3-(2,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 162855951

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one (CID 127043399) is 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one is COc1cc2c(c3oc(=O)c(-c4ccc(O)cc4O)cc13)C(C)(C)C(CO)O2.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one?
The InChIKey is BKRFECZQZLQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2)17(9-22)27-16-8-15(26-3)13-7-12(20(25)28-19(13)18(16)21)11-5-4-10(23)6-14(11)24/h4-8,17,22-24H,9H2,1-3H3.
What are the key properties of 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one?
3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one has a molecular weight of 384.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one is sourced from PubChem (CID 127043399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).