1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one

C18H18O7 — CID 91061937

IUPAC1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one
SMILESCCC(=O)[C@]1(O)Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O7/c1-2-16(23)18(24)8-11-13(21)6-10(19)7-15(11)25-17(18)9-3-4-12(20)14(22)5-9/h3-7,17,19-22,24H,2,8H2,1H3/t17-,18-/m1/s1
InChIKeyDLYGYSBTXDCZIP-QZTJIDSGSA-N
MW346.34 g/mol
LogP1.90
Rot. Bonds3

About 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one

1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one (PubChem CID 91061937) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one
PubChem CID91061937
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one
SMILESCCC(=O)[C@]1(O)Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O7/c1-2-16(23)18(24)8-11-13(21)6-10(19)7-15(11)25-17(18)9-3-4-12(20)14(22)5-9/h3-7,17,19-22,24H,2,8H2,1H3/t17-,18-/m1/s1
InChIKeyDLYGYSBTXDCZIP-QZTJIDSGSA-N
XLogP1.90
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol
CID 133064587
(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
CID 91206714
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
2-(4-hydroxyphenyl)-3-methoxy-2,4-dihydrochromene-3,5,7-triol
CID 71007772
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
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
CID 175761894
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one?
The IUPAC name of 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one (CID 91061937) is 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one is CCC(=O)[C@]1(O)Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one?
The InChIKey is DLYGYSBTXDCZIP-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H18O7/c1-2-16(23)18(24)8-11-13(21)6-10(19)7-15(11)25-17(18)9-3-4-12(20)14(22)5-9/h3-7,17,19-22,24H,2,8H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one?
1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one has a molecular weight of 346.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one is sourced from PubChem (CID 91061937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).