(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid

C17H20O10 — CID 102032942

IUPAC(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H20O10/c1-24-10-7-8(4-6-11(18)19)3-5-9(10)26-17-14(22)12(20)13(21)15(27-17)16(23)25-2/h3-7,12-15,17,20-22H,1-2H3,(H,18,19)/b6-4+/t12-,13-,14+,15-,17+/m0/s1
InChIKeySJKPHUZRESBMAB-HAJGIBAISA-N
MW384.34 g/mol
LogP-0.85
Rot. Bonds6

About (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 102032942) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID102032942
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H20O10/c1-24-10-7-8(4-6-11(18)19)3-5-9(10)26-17-14(22)12(20)13(21)15(27-17)16(23)25-2/h3-7,12-15,17,20-22H,1-2H3,(H,18,19)/b6-4+/t12-,13-,14+,15-,17+/m0/s1
InChIKeySJKPHUZRESBMAB-HAJGIBAISA-N
XLogP-0.85
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
(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
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,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 171392399
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181
(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
(1E,6E)-5-hydroxy-1,7-bis[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 136750321
(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
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is SJKPHUZRESBMAB-HAJGIBAISA-N. The full InChI is InChI=1S/C17H20O10/c1-24-10-7-8(4-6-11(18)19)3-5-9(10)26-17-14(22)12(20)13(21)15(27-17)16(23)25-2/h3-7,12-15,17,20-22H,1-2H3,(H,18,19)/b6-4+/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 384.34 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 102032942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).