(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one

C32H24O12 — CID 160618933

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1.O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1
InChIInChI=1S/2C16H12O6/c2*17-9-4-11(18)16-10(6-15(19)22-14(16)5-9)8-1-2-12-13(3-8)21-7-20-12/h2*1-5,10,17-18H,6-7H2/t2*10-/m10/s1
InChIKeyRGLLSVIHTQEKTO-FTYBWHBYSA-N
MW600.53 g/mol
LogP4.53
Rot. Bonds2

About (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one

(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one (PubChem CID 160618933) has the molecular formula C32H24O12 and a molecular weight of 600.53 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
PubChem CID160618933
Molecular FormulaC32H24O12
Molecular Weight600.53 g/mol
Exact Mass600.13
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1.O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1
InChIInChI=1S/2C16H12O6/c2*17-9-4-11(18)16-10(6-15(19)22-14(16)5-9)8-1-2-12-13(3-8)21-7-20-12/h2*1-5,10,17-18H,6-7H2/t2*10-/m10/s1
InChIKeyRGLLSVIHTQEKTO-FTYBWHBYSA-N
XLogP4.53
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91638077
5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 11460348
(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425623
(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 74538952
4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
CID 166157634
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637654
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 52937586
3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 590611
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 121484594
(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425128

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one (CID 160618933) is (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one is O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1.O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)cc2O1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one?
The InChIKey is RGLLSVIHTQEKTO-FTYBWHBYSA-N. The full InChI is InChI=1S/2C16H12O6/c2*17-9-4-11(18)16-10(6-15(19)22-14(16)5-9)8-1-2-12-13(3-8)21-7-20-12/h2*1-5,10,17-18H,6-7H2/t2*10-/m10/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one?
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one has a molecular weight of 600.53 g/mol, XLogP of 4.53, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 160618933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).