(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

C21H20O7 — CID 102004641

IUPAC(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCO[C@H]1c2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O[C@@H]1C(C)(C)O
InChIInChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m0/s1
InChIKeyRAFBVESTDOVORR-PMACEKPBSA-N
MW384.38 g/mol
LogP3.09
Rot. Bonds3

About (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one (PubChem CID 102004641) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
PubChem CID102004641
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCO[C@H]1c2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O[C@@H]1C(C)(C)O
InChIInChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m0/s1
InChIKeyRAFBVESTDOVORR-PMACEKPBSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The IUPAC name of (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one (CID 102004641) is (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one.
What is the SMILES notation for (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The canonical SMILES for (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one is CO[C@H]1c2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O[C@@H]1C(C)(C)O.
What is the InChIKey of (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The InChIKey is RAFBVESTDOVORR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one has a molecular weight of 384.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one is sourced from PubChem (CID 102004641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).