2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one

C25H24O7 — CID 122203736

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-15-19(32-25)12-18(28)20-21(29)22(30)23(31-24(15)20)14-6-7-16(26)17(27)11-14/h5-8,10-12,26-28,30H,4,9H2,1-3H3
InChIKeySDSXMEHBDOGHTI-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.19
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one (PubChem CID 122203736) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
PubChem CID122203736
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-15-19(32-25)12-18(28)20-21(29)22(30)23(31-24(15)20)14-6-7-16(26)17(27)11-14/h5-8,10-12,26-28,30H,4,9H2,1-3H3
InChIKeySDSXMEHBDOGHTI-UHFFFAOYSA-N
XLogP5.19
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
CID 162986751
(3,5-dihydroxy-8-methyl-4-oxo-2-phenylpyrano[2,3-h]chromen-8-yl)methyl hydrogen sulfate
CID 131833780
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 56617277

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one (CID 122203736) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one is CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one?
The InChIKey is SDSXMEHBDOGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-15-19(32-25)12-18(28)20-21(29)22(30)23(31-24(15)20)14-6-7-16(26)17(27)11-14/h5-8,10-12,26-28,30H,4,9H2,1-3H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one has a molecular weight of 436.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 122203736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).