bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate

C16H14O8 — CID 66768995

IUPACbis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
SMILESO=C(Oc1cccc(O)c1)C(O)C(O)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C16H14O8/c17-9-3-1-5-11(7-9)23-15(21)13(19)14(20)16(22)24-12-6-2-4-10(18)8-12/h1-8,13-14,17-20H
InChIKeyPARDGMZERLVHBY-UHFFFAOYSA-N
MW334.28 g/mol
LogP0.33
Rot. Bonds5

About bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate

bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate (PubChem CID 66768995) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
PubChem CID66768995
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Namebis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
SMILESO=C(Oc1cccc(O)c1)C(O)C(O)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C16H14O8/c17-9-3-1-5-11(7-9)23-15(21)13(19)14(20)16(22)24-12-6-2-4-10(18)8-12/h1-8,13-14,17-20H
InChIKeyPARDGMZERLVHBY-UHFFFAOYSA-N
XLogP0.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyphenyl) 2-oxoacetate
CID 174444543
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
(3-hydroxyphenyl) 2-oxopropanoate
CID 22361380
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067
3-(3-hydroxybutan-2-yloxy)phenol
CID 77394204
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
3-(1-hydroxy-2-sulfanylethoxy)phenol
CID 163871657
(3-hydroxyphenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218664
(3-hydroxyphenyl) pentanoate
CID 68903948
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate (CID 66768995) is bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate is O=C(Oc1cccc(O)c1)C(O)C(O)C(=O)Oc1cccc(O)c1.
What is the InChIKey of bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate?
The InChIKey is PARDGMZERLVHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c17-9-3-1-5-11(7-9)23-15(21)13(19)14(20)16(22)24-12-6-2-4-10(18)8-12/h1-8,13-14,17-20H.
What are the key properties of bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate?
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate has a molecular weight of 334.28 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 66768995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).