(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

C12H14O4 — CID 72708615

IUPAC(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
SMILESCC(C)=CC[C@@]12C=C(C(=O)O)C[C@@H]1OC2=O
InChIInChI=1S/C12H14O4/c1-7(2)3-4-12-6-8(10(13)14)5-9(12)16-11(12)15/h3,6,9H,4-5H2,1-2H3,(H,13,14)/t9-,12+/m0/s1
InChIKeyXYNBKIVTFGGLMN-JOYOIKCWSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds3

About (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (PubChem CID 72708615) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
PubChem CID72708615
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
SMILESCC(C)=CC[C@@]12C=C(C(=O)O)C[C@@H]1OC2=O
InChIInChI=1S/C12H14O4/c1-7(2)3-4-12-6-8(10(13)14)5-9(12)16-11(12)15/h3,6,9H,4-5H2,1-2H3,(H,13,14)/t9-,12+/m0/s1
InChIKeyXYNBKIVTFGGLMN-JOYOIKCWSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ostalactone A
CID 46898597
Vibralactone
CID 16095274
3-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 25263057
(5R,6R)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 11030720
(5S,6S)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 24756378
6-Hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 91055249
(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 102149127
2-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 9837179
(3aR,11aR)-3a,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-carboxylic acid
CID 68908560
(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid
CID 129035956
4-Acetyl-5-methoxycyclohexene-1-carboxylic acid
CID 163901559
(5R,6S)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 24755725

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The IUPAC name of (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (CID 72708615) is (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The canonical SMILES for (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is CC(C)=CC[C@@]12C=C(C(=O)O)C[C@@H]1OC2=O.
What is the InChIKey of (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
The InChIKey is XYNBKIVTFGGLMN-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)3-4-12-6-8(10(13)14)5-9(12)16-11(12)15/h3,6,9H,4-5H2,1-2H3,(H,13,14)/t9-,12+/m0/s1.
What are the key properties of (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?
(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is sourced from PubChem (CID 72708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).