(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

C16H18O10 — CID 102354837

IUPAC(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
SMILESCOC(=O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H18O10/c1-24-10(18)5-3-7-2-4-8(17)9(6-7)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyLQAYXYRAFIQIQJ-MBAOVNHDSA-N
MW370.31 g/mol
LogP-1.15
Rot. Bonds5

About (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

(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 (PubChem CID 102354837) has the molecular formula C16H18O10 and a molecular weight of 370.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102354837
Molecular FormulaC16H18O10
Molecular Weight370.31 g/mol
Exact Mass370.09
IUPAC Name(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
SMILESCOC(=O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H18O10/c1-24-10(18)5-3-7-2-4-8(17)9(6-7)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyLQAYXYRAFIQIQJ-MBAOVNHDSA-N
XLogP-1.15
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181
3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxane-2-carboxylic acid
CID 162801268
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
(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
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
(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171125928
3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 131839192
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 171392399
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is LQAYXYRAFIQIQJ-MBAOVNHDSA-N. The full InChI is InChI=1S/C16H18O10/c1-24-10(18)5-3-7-2-4-8(17)9(6-7)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.31 g/mol, XLogP of -1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102354837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).