3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one

C10H14O4 — CID 54586593

IUPAC3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
SMILESCC(C)=C[C@H](O)[C@H](O)C1=CC(=O)OC1
InChIInChI=1S/C10H14O4/c1-6(2)3-8(11)10(13)7-4-9(12)14-5-7/h3-4,8,10-11,13H,5H2,1-2H3/t8-,10+/m0/s1
InChIKeySQPJPMMCBPDNJN-WCBMZHEXSA-N
MW198.22 g/mol
LogP0.16
Rot. Bonds3

About 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one

3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one (PubChem CID 54586593) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
PubChem CID54586593
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
SMILESCC(C)=C[C@H](O)[C@H](O)C1=CC(=O)OC1
InChIInChI=1S/C10H14O4/c1-6(2)3-8(11)10(13)7-4-9(12)14-5-7/h3-4,8,10-11,13H,5H2,1-2H3/t8-,10+/m0/s1
InChIKeySQPJPMMCBPDNJN-WCBMZHEXSA-N
XLogP0.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one (CID 54586593) is 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one is CC(C)=C[C@H](O)[C@H](O)C1=CC(=O)OC1.
What is the InChIKey of 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one?
The InChIKey is SQPJPMMCBPDNJN-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)3-8(11)10(13)7-4-9(12)14-5-7/h3-4,8,10-11,13H,5H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one?
3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 54586593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).