(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one

C12H14O3 — CID 101371000

IUPAC(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](C1CC1)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H14O3/c1-7(8(2)13)12(9-3-4-9)10-5-6-11(14)15-10/h5-6,9-10,12H,1,3-4H2,2H3/t10-,12-/m0/s1
InChIKeyWXXAWNJNOAGVBJ-JQWIXIFHSA-N
MW206.24 g/mol
LogP1.64
Rot. Bonds4

About (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one

(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one (PubChem CID 101371000) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one
PubChem CID101371000
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one
SMILESC=C(C(C)=O)[C@@H](C1CC1)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H14O3/c1-7(8(2)13)12(9-3-4-9)10-5-6-11(14)15-10/h5-6,9-10,12H,1,3-4H2,2H3/t10-,12-/m0/s1
InChIKeyWXXAWNJNOAGVBJ-JQWIXIFHSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aristolactone
CID 13821316
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
Crassocolide O
CID 54764415
preclavulone lactone I
CID 5283237
Preclavulone lactone II
CID 5283238
(2Z,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 44267941
5-Methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 5259885
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
(4Z,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 101281337
6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996081
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083
(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
CID 163012230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one (CID 101371000) is (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one is C=C(C(C)=O)[C@@H](C1CC1)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one?
The InChIKey is WXXAWNJNOAGVBJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(8(2)13)12(9-3-4-9)10-5-6-11(14)15-10/h5-6,9-10,12H,1,3-4H2,2H3/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one?
(2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one has a molecular weight of 206.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-cyclopropyl-2-methylidene-3-oxobutyl]-2H-furan-5-one is sourced from PubChem (CID 101371000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).