(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

C12H14O7 — CID 133124983

IUPAC(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccccc2)C(O)C(O)[C@H]1O
InChIInChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7?,8-,9?,10?,12-/m1/s1
InChIKeyWVHAUDNUGBNUDZ-COMDKTKNSA-N
MW270.24 g/mol
LogP-1.04
Rot. Bonds3

About (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid (PubChem CID 133124983) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
PubChem CID133124983
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccccc2)C(O)C(O)[C@H]1O
InChIInChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7?,8-,9?,10?,12-/m1/s1
InChIKeyWVHAUDNUGBNUDZ-COMDKTKNSA-N
XLogP-1.04
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2R,3S,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 101191449
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
3,4,5-trihydroxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxane-2-carboxylic acid
CID 163153902
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid (CID 133124983) is (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2ccccc2)C(O)C(O)[C@H]1O.
What is the InChIKey of (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid?
The InChIKey is WVHAUDNUGBNUDZ-COMDKTKNSA-N. The full InChI is InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7?,8-,9?,10?,12-/m1/s1.
What are the key properties of (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid?
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid has a molecular weight of 270.24 g/mol, XLogP of -1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid is sourced from PubChem (CID 133124983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).