[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C15H20O7 — CID 19793633

IUPAC[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C=CC(=O)OC1C(O)CC(=O)C(C)O
InChIInChI=1S/C15H20O7/c1-4-8(2)15(20)21-12-5-6-13(19)22-14(12)11(18)7-10(17)9(3)16/h4-6,9,11-12,14,16,18H,7H2,1-3H3/b8-4+
InChIKeyQRHAQGAVPSPPFJ-XBXARRHUSA-N
MW312.32 g/mol
LogP0.05
Rot. Bonds6

About [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 19793633) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID19793633
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C=CC(=O)OC1C(O)CC(=O)C(C)O
InChIInChI=1S/C15H20O7/c1-4-8(2)15(20)21-12-5-6-13(19)22-14(12)11(18)7-10(17)9(3)16/h4-6,9,11-12,14,16,18H,7H2,1-3H3/b8-4+
InChIKeyQRHAQGAVPSPPFJ-XBXARRHUSA-N
XLogP0.05
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 19793633) is [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1C=CC(=O)OC1C(O)CC(=O)C(C)O.
What is the InChIKey of [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is QRHAQGAVPSPPFJ-XBXARRHUSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-8(2)15(20)21-12-5-6-13(19)22-14(12)11(18)7-10(17)9(3)16/h4-6,9,11-12,14,16,18H,7H2,1-3H3/b8-4+.
What are the key properties of [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 312.32 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 19793633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).