(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C16H16O10-2 — CID 171392399

IUPAC(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/p-2/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyTWSIWBHKRJLZCF-MBAOVNHDSA-L
MW368.29 g/mol
LogP-3.61
Rot. Bonds6

About (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 171392399) has the molecular formula C16H16O10-2 and a molecular weight of 368.29 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID171392399
Molecular FormulaC16H16O10-2
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/p-2/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyTWSIWBHKRJLZCF-MBAOVNHDSA-L
XLogP-3.61
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-3.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
(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
(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
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
(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
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(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)-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
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163189627
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 171392399) is (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COc1cc(/C=C/C(=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is TWSIWBHKRJLZCF-MBAOVNHDSA-L. The full InChI is InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/p-2/b5-3+/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 368.29 g/mol, XLogP of -3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxylatoethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 171392399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).