[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C15H22O6 — CID 11460721

IUPAC[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@H](O)[C@H](C)O
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+/t10-,11-,12-,13-/m0/s1
InChIKeyZFVYHTGRRBKBJE-BUEHMHBYSA-N
MW298.34 g/mol
LogP0.87
Rot. Bonds6

About [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 11460721) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID11460721
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@H](O)[C@H](C)O
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+/t10-,11-,12-,13-/m0/s1
InChIKeyZFVYHTGRRBKBJE-BUEHMHBYSA-N
XLogP0.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 11460721) is [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@H](O)[C@H](C)O.
What is the InChIKey of [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is ZFVYHTGRRBKBJE-BUEHMHBYSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 11460721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).