[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

C17H16O7 — CID 102421449

IUPAC[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C17H16O7/c1-8(18)23-15-3-2-9(4-13(15)21)17-14(22)7-11-12(20)5-10(19)6-16(11)24-17/h2-6,14,17,19-22H,7H2,1H3/t14-,17+/m0/s1
InChIKeyRYEFJPMULGMZRN-WMLDXEAASA-N
MW332.31 g/mol
LogP1.77
Rot. Bonds2

About [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate

[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (PubChem CID 102421449) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
PubChem CID102421449
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C17H16O7/c1-8(18)23-15-3-2-9(4-13(15)21)17-14(22)7-11-12(20)5-10(19)6-16(11)24-17/h2-6,14,17,19-22H,7H2,1H3/t14-,17+/m0/s1
InChIKeyRYEFJPMULGMZRN-WMLDXEAASA-N
XLogP1.77
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
hydroxy-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-oxophosphanium
CID 102455034
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 71511815
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 78054226
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 146291079

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The IUPAC name of [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate (CID 102421449) is [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate.
What is the SMILES notation for [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The canonical SMILES for [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O.
What is the InChIKey of [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
The InChIKey is RYEFJPMULGMZRN-WMLDXEAASA-N. The full InChI is InChI=1S/C17H16O7/c1-8(18)23-15-3-2-9(4-13(15)21)17-14(22)7-11-12(20)5-10(19)6-16(11)24-17/h2-6,14,17,19-22H,7H2,1H3/t14-,17+/m0/s1.
What are the key properties of [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate?
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate has a molecular weight of 332.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate is sourced from PubChem (CID 102421449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).