(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C12H14O8 — CID 68555875

IUPAC(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(Oc1ccc(O)cc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12(18)10-8(15)7(14)9(16)11(17)20-10/h1-4,7-11,13-17H/t7-,8-,9+,10-,11+/m0/s1
InChIKeyWUIXFULZVSIWFG-QUARPLMYSA-N
MW286.24 g/mol
LogP-1.90
Rot. Bonds2

About (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 68555875) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID68555875
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(Oc1ccc(O)cc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12(18)10-8(15)7(14)9(16)11(17)20-10/h1-4,7-11,13-17H/t7-,8-,9+,10-,11+/m0/s1
InChIKeyWUIXFULZVSIWFG-QUARPLMYSA-N
XLogP-1.90
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 173139491
[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 139301347
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 140603541
(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819953
(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate
CID 91163520
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
prop-2-enyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 67297062
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 68555875) is (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C(Oc1ccc(O)cc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is WUIXFULZVSIWFG-QUARPLMYSA-N. The full InChI is InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12(18)10-8(15)7(14)9(16)11(17)20-10/h1-4,7-11,13-17H/t7-,8-,9+,10-,11+/m0/s1.
What are the key properties of (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
(4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 286.24 g/mol, XLogP of -1.90, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 68555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).