(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

C31H24O9 — CID 162943549

IUPAC(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
SMILESCOc1ccc([C@@H]2Oc3cc4c(c(O)c3[C@@H]2C(=O)c2ccc(O)cc2O)C(=O)C[C@@H](c2ccc(O)cc2)O4)cc1
InChIInChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28+,31-/m0/s1
InChIKeyYBNWSGJTIRDUAL-MWFUSFPTSA-N
MW540.52 g/mol
LogP5.32
Rot. Bonds5

About (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one (PubChem CID 162943549) has the molecular formula C31H24O9 and a molecular weight of 540.52 g/mol. Its IUPAC name is (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID162943549
Molecular FormulaC31H24O9
Molecular Weight540.52 g/mol
Exact Mass540.14
IUPAC Name(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
SMILESCOc1ccc([C@@H]2Oc3cc4c(c(O)c3[C@@H]2C(=O)c2ccc(O)cc2O)C(=O)C[C@@H](c2ccc(O)cc2)O4)cc1
InChIInChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28+,31-/m0/s1
InChIKeyYBNWSGJTIRDUAL-MWFUSFPTSA-N
XLogP5.32
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one with MolForge

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Related Compounds

(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
CID 11731251
[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
CID 163066970
5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
CID 42607961
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 10984228
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(4-methoxycyclohexa-2,4-dien-1-yl)-2,3-dihydrochromen-4-one
CID 100941748
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
(2S)-6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 101143545
5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
CID 169178516
(2S)-6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212227

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one?
The IUPAC name of (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one (CID 162943549) is (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one.
What is the SMILES notation for (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one?
The canonical SMILES for (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one is COc1ccc([C@@H]2Oc3cc4c(c(O)c3[C@@H]2C(=O)c2ccc(O)cc2O)C(=O)C[C@@H](c2ccc(O)cc2)O4)cc1.
What is the InChIKey of (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one?
The InChIKey is YBNWSGJTIRDUAL-MWFUSFPTSA-N. The full InChI is InChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28+,31-/m0/s1.
What are the key properties of (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one?
(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one has a molecular weight of 540.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one is sourced from PubChem (CID 162943549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).