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

C18H18O7 — CID 121230888

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2ccccc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1
InChIKeyAKSKFIDXFDAABG-PDHYLSHYSA-N
MW346.34 g/mol
LogP0.62
Rot. Bonds4

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid (PubChem CID 121230888) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
PubChem CID121230888
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2ccccc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1
InChIKeyAKSKFIDXFDAABG-PDHYLSHYSA-N
XLogP0.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid (CID 121230888) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2ccccc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid?
The InChIKey is AKSKFIDXFDAABG-PDHYLSHYSA-N. The full InChI is InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 121230888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).