(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid

C13H22O7 — CID 22806449

IUPAC(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid
SMILESC=CCO[C@@](C)(C(=O)O)[C@](O)(CC=C)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-4-6-13(19,10(16)9(15)8-14)12(3,11(17)18)20-7-5-2/h4-5,9-10,14-16,19H,1-2,6-8H2,3H3,(H,17,18)/t9-,10-,12+,13+/m1/s1
InChIKeyFCLIKCBEUBSNNO-AAXDQBDMSA-N
MW290.31 g/mol
LogP-0.95
Rot. Bonds10

About (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid

(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid (PubChem CID 22806449) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid
PubChem CID22806449
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid
SMILESC=CCO[C@@](C)(C(=O)O)[C@](O)(CC=C)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H22O7/c1-4-6-13(19,10(16)9(15)8-14)12(3,11(17)18)20-7-5-2/h4-5,9-10,14-16,19H,1-2,6-8H2,3H3,(H,17,18)/t9-,10-,12+,13+/m1/s1
InChIKeyFCLIKCBEUBSNNO-AAXDQBDMSA-N
XLogP-0.95
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid (CID 22806449) is (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid is C=CCO[C@@](C)(C(=O)O)[C@](O)(CC=C)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid?
The InChIKey is FCLIKCBEUBSNNO-AAXDQBDMSA-N. The full InChI is InChI=1S/C13H22O7/c1-4-6-13(19,10(16)9(15)8-14)12(3,11(17)18)20-7-5-2/h4-5,9-10,14-16,19H,1-2,6-8H2,3H3,(H,17,18)/t9-,10-,12+,13+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid?
(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid has a molecular weight of 290.31 g/mol, XLogP of -0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid is sourced from PubChem (CID 22806449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).