(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

C25H24O6 — CID 162944058

IUPAC(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=C[C@@](C)(CO)O2
InChIInChI=1S/C25H24O6/c1-14(2)4-9-18-23-17(10-11-25(3,13-26)31-23)21(28)20-22(29)19(12-30-24(18)20)15-5-7-16(27)8-6-15/h4-8,10-12,26-28H,9,13H2,1-3H3/t25-/m0/s1
InChIKeyHXAFJEIIUGRXPL-VWLOTQADSA-N
MW420.46 g/mol
LogP4.54
Rot. Bonds4

About (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one (PubChem CID 162944058) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
PubChem CID162944058
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=C[C@@](C)(CO)O2
InChIInChI=1S/C25H24O6/c1-14(2)4-9-18-23-17(10-11-25(3,13-26)31-23)21(28)20-22(29)19(12-30-24(18)20)15-5-7-16(27)8-6-15/h4-8,10-12,26-28H,9,13H2,1-3H3/t25-/m0/s1
InChIKeyHXAFJEIIUGRXPL-VWLOTQADSA-N
XLogP4.54
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
3-(3,4-dihydroxyphenyl)-6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one;5-(3,4-dihydroxyphenyl)-9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one;9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;methane
CID 165094485
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one
CID 56670819
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
CID 164979266
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 15677604
6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
CID 164969075
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one?
The IUPAC name of (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one (CID 162944058) is (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one?
The canonical SMILES for (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one is CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=C[C@@](C)(CO)O2.
What is the InChIKey of (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one?
The InChIKey is HXAFJEIIUGRXPL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24O6/c1-14(2)4-9-18-23-17(10-11-25(3,13-26)31-23)21(28)20-22(29)19(12-30-24(18)20)15-5-7-16(27)8-6-15/h4-8,10-12,26-28H,9,13H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one?
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one has a molecular weight of 420.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 162944058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).