(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one

C15H10O8 — CID 162907894

IUPAC(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
SMILESO=C(c1ccc(O)c(O)c1)[C@]1(O)Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C15H10O8/c16-7-4-10(19)12-11(5-7)23-15(22,14(12)21)13(20)6-1-2-8(17)9(18)3-6/h1-5,16-19,22H/t15-/m0/s1
InChIKeyUYFQPTAFLCOYSM-HNNXBMFYSA-N
MW318.24 g/mol
LogP0.66
Rot. Bonds2

About (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one

(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one (PubChem CID 162907894) has the molecular formula C15H10O8 and a molecular weight of 318.24 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
PubChem CID162907894
Molecular FormulaC15H10O8
Molecular Weight318.24 g/mol
Exact Mass318.04
IUPAC Name(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
SMILESO=C(c1ccc(O)c(O)c1)[C@]1(O)Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C15H10O8/c16-7-4-10(19)12-11(5-7)23-15(22,14(12)21)13(20)6-1-2-8(17)9(18)3-6/h1-5,16-19,22H/t15-/m0/s1
InChIKeyUYFQPTAFLCOYSM-HNNXBMFYSA-N
XLogP0.66
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
CID 102137967
(2R,3R)-2-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3H-chromen-2-yl]-3,5,7-trihydroxy-3H-chromen-4-one
CID 175835485
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
CID 175761894
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
(1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 143968863
(1R,3R,4S,5R)-1-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 58446473
3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
CID 90666180
(1aS,7aS)-1a-(3,4-dihydroxyphenyl)-7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-4,6-dihydroxyoxireno[2,3-b]chromen-7-one
CID 163004198
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one?
The IUPAC name of (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one (CID 162907894) is (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one is O=C(c1ccc(O)c(O)c1)[C@]1(O)Oc2cc(O)cc(O)c2C1=O.
What is the InChIKey of (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one?
The InChIKey is UYFQPTAFLCOYSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H10O8/c16-7-4-10(19)12-11(5-7)23-15(22,14(12)21)13(20)6-1-2-8(17)9(18)3-6/h1-5,16-19,22H/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one?
(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one has a molecular weight of 318.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 162907894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).