(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one

C11H14O3 — CID 101088614

IUPAC(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one
SMILESC=C/C(C)=C/[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C11H14O3/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m0/s1
InChIKeyPIIAVOFMPZPOPY-MLRMMBSGSA-N
MW194.23 g/mol
LogP2.27
Rot. Bonds2

About (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one

(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one (PubChem CID 101088614) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one
PubChem CID101088614
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one
SMILESC=C/C(C)=C/[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C11H14O3/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m0/s1
InChIKeyPIIAVOFMPZPOPY-MLRMMBSGSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-5,5-dimethyl-2(5H)-furanone
CID 54720139
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
6-[(1R)-1-Hydroxy-1-methyl-2-propenyl]-4-methoxy-3-methyl-2H-pyran-2-one
CID 170988891
3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54749175
Tert-butyl 2-hydroxycyclohepta-1,3,6-triene-1-carboxylate
CID 101887922
3-Ethenyl-5,5-dimethylfuran-2-one
CID 22267065
4-Hydroxy-3,5,5-trimethylfuran-2(5H)-one
CID 54716621
Tert-butyl cyclopenta-1,4-diene-1-carboxylate
CID 59751055
(2S)-3-hydroxy-2-prop-1-en-2-yl-4-prop-2-enyl-2H-furan-5-one
CID 89305323
(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one
CID 132553688
(2-Hydroxycyclopenta-2,4-dien-1-yl) 2-methylprop-2-enoate
CID 139761746
(1-Hydroxy-2-methylpropan-2-yl) pentalene-1-carboxylate
CID 140307388

Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one (CID 101088614) is (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one is C=C/C(C)=C/[C@]1(C)OC(=O)C(C)=C1O.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one?
The InChIKey is PIIAVOFMPZPOPY-MLRMMBSGSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one?
(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one is sourced from PubChem (CID 101088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).