(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid

C9H14O7 — CID 67656594

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h2,4-7,9-12H,1,3H2,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1
InChIKeyNUGFAAFMMUFDMM-KPRJIFDWSA-N
MW234.20 g/mol
LogP-1.92
Rot. Bonds4

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid (PubChem CID 67656594) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid
PubChem CID67656594
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h2,4-7,9-12H,1,3H2,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1
InChIKeyNUGFAAFMMUFDMM-KPRJIFDWSA-N
XLogP-1.92
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid (CID 67656594) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid is C=CCO[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,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The InChIKey is NUGFAAFMMUFDMM-KPRJIFDWSA-N. The full InChI is InChI=1S/C9H14O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h2,4-7,9-12H,1,3H2,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylic acid is sourced from PubChem (CID 67656594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).