[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate

C14H18O4 — CID 102473703

IUPAC[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1
InChIInChI=1S/C14H18O4/c1-9(2)4-5-14-7-11(8-17-10(3)15)6-12(14)18-13(14)16/h4,7,12H,5-6,8H2,1-3H3/t12-,14+/m0/s1
InChIKeyJPFWXYHSHUIUDU-GXTWGEPZSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds4

About [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate

[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate (PubChem CID 102473703) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate
PubChem CID102473703
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1
InChIInChI=1S/C14H18O4/c1-9(2)4-5-14-7-11(8-17-10(3)15)6-12(14)18-13(14)16/h4,7,12H,5-6,8H2,1-3H3/t12-,14+/m0/s1
InChIKeyJPFWXYHSHUIUDU-GXTWGEPZSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 B
CID 46898596
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
[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylate
CID 177545942
(1R,5S)-3-methyl-1-prop-2-enyl-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 177545950
(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 102149127
methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720126
ethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720133
ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate
CID 10632894
3-(Dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 75231460
3-(Hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 75231461

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-en-3-yl]methyl acetate?
The IUPAC name of [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate (CID 102473703) is [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate?
The canonical SMILES for [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate is CC(=O)OCC1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1.
What is the InChIKey of [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate?
The InChIKey is JPFWXYHSHUIUDU-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)4-5-14-7-11(8-17-10(3)15)6-12(14)18-13(14)16/h4,7,12H,5-6,8H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate?
[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-en-3-yl]methyl acetate is sourced from PubChem (CID 102473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).