(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one

C15H20O4 — CID 163186586

IUPAC(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
SMILESC=C(C)[C@H](/C=C/C1=C(C)[C@@H](O)OC1=O)CCC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b8-7+/t12-,14-/m0/s1
InChIKeyQGRSEQLIFLUHGN-FCSZMHKNSA-N
MW264.32 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one

(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one (PubChem CID 163186586) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
PubChem CID163186586
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
SMILESC=C(C)[C@H](/C=C/C1=C(C)[C@@H](O)OC1=O)CCC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b8-7+/t12-,14-/m0/s1
InChIKeyQGRSEQLIFLUHGN-FCSZMHKNSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

Sipandinolide
CID 101044262
3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
CID 162868971
3-methyl-4-[(E,3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
CID 162868972
2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
CID 14883458
2-hydroxy-3-(3-oxotetradec-1-enyl)-2H-furan-5-one
CID 53633739
2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal
CID 123820524
2-[Hydroxy(2,2,5-trimethylhexan-3-yloxy)methyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 139321107
hydron;2-hydroxy-3,4-dimethyl-2H-furan-5-one;2,3,4-trimethylcyclopent-2-en-1-one
CID 157631328
3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one
CID 162868970
2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one
CID 162921320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one (CID 163186586) is (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one is C=C(C)[C@H](/C=C/C1=C(C)[C@@H](O)OC1=O)CCC(C)=O.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The InChIKey is QGRSEQLIFLUHGN-FCSZMHKNSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b8-7+/t12-,14-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one has a molecular weight of 264.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 163186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).