10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

C26H28O8 — CID 162862766

IUPAC10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILESCO[C@@H](c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)[C@H](O)C(C)(C)O
InChIInChI=1S/C26H28O8/c1-25(2)11-10-15-19(28)17-20(29)16(13-6-8-14(27)9-7-13)12-33-22(17)18(21(15)34-25)23(32-5)24(30)26(3,4)31/h6-12,23-24,27-28,30-31H,1-5H3/t23-,24-/m0/s1
InChIKeyLZZOZGIVJWVVNH-ZEQRLZLVSA-N
MW468.50 g/mol
LogP3.87
Rot. Bonds5

About 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one (PubChem CID 162862766) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
PubChem CID162862766
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILESCO[C@@H](c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)[C@H](O)C(C)(C)O
InChIInChI=1S/C26H28O8/c1-25(2)11-10-15-19(28)17-20(29)16(13-6-8-14(27)9-7-13)12-33-22(17)18(21(15)34-25)23(32-5)24(30)26(3,4)31/h6-12,23-24,27-28,30-31H,1-5H3/t23-,24-/m0/s1
InChIKeyLZZOZGIVJWVVNH-ZEQRLZLVSA-N
XLogP3.87
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 46854087
5-(4-hydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13,17-pentaen-6-one
CID 1069873
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
CID 164969075
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
6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 164979268
10,15,22-trihydroxy-7,7,18,18-tetramethyl-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 101266861
5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
CID 5459223
5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 147617645
7-hydroxy-3-(8-methoxy-2,2-dimethylchromen-6-yl)chromen-4-one
CID 15139682
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

Frequently Asked Questions

What is the IUPAC name of 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The IUPAC name of 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one (CID 162862766) is 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The canonical SMILES for 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one is CO[C@@H](c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)[C@H](O)C(C)(C)O.
What is the InChIKey of 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The InChIKey is LZZOZGIVJWVVNH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28O8/c1-25(2)11-10-15-19(28)17-20(29)16(13-6-8-14(27)9-7-13)12-33-22(17)18(21(15)34-25)23(32-5)24(30)26(3,4)31/h6-12,23-24,27-28,30-31H,1-5H3/t23-,24-/m0/s1.
What are the key properties of 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one?
10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one has a molecular weight of 468.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 162862766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).