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

C19H18O8 — CID 102152764

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O8/c20-13-14(21)16(17(23)24)26-19(15(13)22)27-18(25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19?/m0/s1
InChIKeyAXZKYOZWGNTOIF-JKPQCYAASA-N
MW374.35 g/mol
LogP0.40
Rot. Bonds4

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid (PubChem CID 102152764) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
PubChem CID102152764
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
SMILESO=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O8/c20-13-14(21)16(17(23)24)26-19(15(13)22)27-18(25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19?/m0/s1
InChIKeyAXZKYOZWGNTOIF-JKPQCYAASA-N
XLogP0.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(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
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid (CID 102152764) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid is O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid?
The InChIKey is AXZKYOZWGNTOIF-JKPQCYAASA-N. The full InChI is InChI=1S/C19H18O8/c20-13-14(21)16(17(23)24)26-19(15(13)22)27-18(25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 102152764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).