(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid

C24H28O12 — CID 46848776

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(/C=C\c2ccc(OC)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(OC)c1OC
InChIInChI=1S/C24H28O12/c1-31-13-8-7-12(6-5-11-9-14(32-2)20(34-4)15(10-11)33-3)16(25)21(13)35-24-19(28)17(26)18(27)22(36-24)23(29)30/h5-10,17-19,22,24-28H,1-4H3,(H,29,30)/b6-5-/t17-,18-,19+,22-,24+/m0/s1
InChIKeyDLBORVSAKZBVMO-CXUJUTRJSA-N
MW508.48 g/mol
LogP0.87
Rot. Bonds9

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 46848776) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
PubChem CID46848776
Molecular FormulaC24H28O12
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(/C=C\c2ccc(OC)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(OC)c1OC
InChIInChI=1S/C24H28O12/c1-31-13-8-7-12(6-5-11-9-14(32-2)20(34-4)15(10-11)33-3)16(25)21(13)35-24-19(28)17(26)18(27)22(36-24)23(29)30/h5-10,17-19,22,24-28H,1-4H3,(H,29,30)/b6-5-/t17-,18-,19+,22-,24+/m0/s1
InChIKeyDLBORVSAKZBVMO-CXUJUTRJSA-N
XLogP0.87
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
(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
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid
CID 154699789
(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,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
(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
3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 131839192
3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxane-2-carboxylic acid
CID 162801268
(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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid (CID 46848776) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid is COc1cc(/C=C\c2ccc(OC)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(OC)c1OC.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is DLBORVSAKZBVMO-CXUJUTRJSA-N. The full InChI is InChI=1S/C24H28O12/c1-31-13-8-7-12(6-5-11-9-14(32-2)20(34-4)15(10-11)33-3)16(25)21(13)35-24-19(28)17(26)18(27)22(36-24)23(29)30/h5-10,17-19,22,24-28H,1-4H3,(H,29,30)/b6-5-/t17-,18-,19+,22-,24+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 508.48 g/mol, XLogP of 0.87, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 46848776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).