2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid

C15H24O12 — CID 175355360

IUPAC2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
SMILESO=C(O)C(=CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O12/c16-2-6-9(19)11(21)8(18)5(26-6)1-4(15(24)25)14-13(23)12(22)10(20)7(3-17)27-14/h1,5-14,16-23H,2-3H2,(H,24,25)/t5?,6-,7-,8+,9+,10+,11-,12+,13-,14?/m1/s1
InChIKeySDQBGZUDILUKQG-RRYUZUIPSA-N
MW396.35 g/mol
LogP-5.32
Rot. Bonds5

About 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid

2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid (PubChem CID 175355360) has the molecular formula C15H24O12 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
PubChem CID175355360
Molecular FormulaC15H24O12
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
SMILESO=C(O)C(=CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O12/c16-2-6-9(19)11(21)8(18)5(26-6)1-4(15(24)25)14-13(23)12(22)10(20)7(3-17)27-14/h1,5-14,16-23H,2-3H2,(H,24,25)/t5?,6-,7-,8+,9+,10+,11-,12+,13-,14?/m1/s1
InChIKeySDQBGZUDILUKQG-RRYUZUIPSA-N
XLogP-5.32
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500396.35
LogP ≤ 5-5.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 130946810
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
CID 78039136
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 158942249
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid?
The IUPAC name of 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid (CID 175355360) is 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid is O=C(O)C(=CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid?
The InChIKey is SDQBGZUDILUKQG-RRYUZUIPSA-N. The full InChI is InChI=1S/C15H24O12/c16-2-6-9(19)11(21)8(18)5(26-6)1-4(15(24)25)14-13(23)12(22)10(20)7(3-17)27-14/h1,5-14,16-23H,2-3H2,(H,24,25)/t5?,6-,7-,8+,9+,10+,11-,12+,13-,14?/m1/s1.
What are the key properties of 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid?
2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid has a molecular weight of 396.35 g/mol, XLogP of -5.32, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 175355360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).