(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H16O10 — CID 162913181

IUPAC(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12?,13?,15+/m0/s1
InChIKeyBSOMSDFTZKNUHY-GVRDKZKWSA-N
MW356.28 g/mol
LogP-1.24
Rot. Bonds5

About (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162913181) has the molecular formula C15H16O10 and a molecular weight of 356.28 g/mol. Its IUPAC name is (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162913181
Molecular FormulaC15H16O10
Molecular Weight356.28 g/mol
Exact Mass356.07
IUPAC Name(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12?,13?,15+/m0/s1
InChIKeyBSOMSDFTZKNUHY-GVRDKZKWSA-N
XLogP-1.24
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 102354837
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxane-2-carboxylic acid
CID 162801268
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 102032942
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 102354834
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 131839192
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 171392399

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162913181) is (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)/C=C/c1ccc(O)c(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c1.
What is the InChIKey of (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BSOMSDFTZKNUHY-GVRDKZKWSA-N. The full InChI is InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12?,13?,15+/m0/s1.
What are the key properties of (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 356.28 g/mol, XLogP of -1.24, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).