4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate

C17H24O4 — CID 56931702

IUPAC4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)OC(C)=O)=CC[C@H]12
InChIInChI=1S/C17H24O4/c1-10-9-16-15(12(3)17(19)21-16)8-7-14(10)6-5-11(2)20-13(4)18/h7,10-11,15-16H,3,5-6,8-9H2,1-2,4H3/t10-,11?,15+,16+/m0/s1
InChIKeyXCWROVLICJVSTN-CUZWASQOSA-N
MW292.38 g/mol
LogP3.17
Rot. Bonds4

About 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate

4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate (PubChem CID 56931702) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate.

Molecular Properties

Compound Name4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate
PubChem CID56931702
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)OC(C)=O)=CC[C@H]12
InChIInChI=1S/C17H24O4/c1-10-9-16-15(12(3)17(19)21-16)8-7-14(10)6-5-11(2)20-13(4)18/h7,10-11,15-16H,3,5-6,8-9H2,1-2,4H3/t10-,11?,15+,16+/m0/s1
InChIKeyXCWROVLICJVSTN-CUZWASQOSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate?
The IUPAC name of 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate (CID 56931702) is 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate.
What is the SMILES notation for 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate?
The canonical SMILES for 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)OC(C)=O)=CC[C@H]12.
What is the InChIKey of 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate?
The InChIKey is XCWROVLICJVSTN-CUZWASQOSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-9-16-15(12(3)17(19)21-16)8-7-14(10)6-5-11(2)20-13(4)18/h7,10-11,15-16H,3,5-6,8-9H2,1-2,4H3/t10-,11?,15+,16+/m0/s1.
What are the key properties of 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate?
4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate has a molecular weight of 292.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate is sourced from PubChem (CID 56931702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).