(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

C13H18O5 — CID 102367306

IUPAC(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESC/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)O
InChIInChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17)/b5-3+,6-4+/t9-,10+,11+,12+/m0/s1
InChIKeyZJPNWNNXUHAYDP-FUSHBVLJSA-N
MW254.28 g/mol
LogP0.64
Rot. Bonds4

About (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid (PubChem CID 102367306) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
PubChem CID102367306
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESC/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)O
InChIInChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17)/b5-3+,6-4+/t9-,10+,11+,12+/m0/s1
InChIKeyZJPNWNNXUHAYDP-FUSHBVLJSA-N
XLogP0.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The IUPAC name of (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid (CID 102367306) is (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid.
What is the SMILES notation for (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The canonical SMILES for (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid is C/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)O.
What is the InChIKey of (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The InChIKey is ZJPNWNNXUHAYDP-FUSHBVLJSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17)/b5-3+,6-4+/t9-,10+,11+,12+/m0/s1.
What are the key properties of (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
(2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid is sourced from PubChem (CID 102367306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).