[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate

C17H22O4 — CID 10913278

IUPAC[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)OC1=C[C@@]2(CCC=C(C)C)C(=O)OC[C@H]2C(C)=C1
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-17-9-14(21-13(4)18)8-12(3)15(17)10-20-16(17)19/h6,8-9,15H,5,7,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyZOIVZDLIIWRJOP-DOTOQJQBSA-N
MW290.36 g/mol
LogP3.30
Rot. Bonds4

About [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate

[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate (PubChem CID 10913278) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate
PubChem CID10913278
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate
SMILESCC(=O)OC1=C[C@@]2(CCC=C(C)C)C(=O)OC[C@H]2C(C)=C1
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-17-9-14(21-13(4)18)8-12(3)15(17)10-20-16(17)19/h6,8-9,15H,5,7,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyZOIVZDLIIWRJOP-DOTOQJQBSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896038
hiiranlactone C
CID 52912460
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 642904
7,7-Dimethyl-3,5,6,7a-tetrahydro-2-benzofuran-1-one
CID 14190434
methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
CID 162907295
(RS)-2-methyl-4-methylidene-3-ethyl-2-cyclopenten-1-yl (1R)-trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
CID 15389977
4-Hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
ethyl 3-(4-methoxy-6,6-dimethyl-7H-cyclopenta[c]pyran-5-yl)-2,2-dimethylpropanoate
CID 69565022
(3-Ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 70240690
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] propanoate
CID 70240691
(4aR*,5R*,6S*)-6-(3-Methyl)butyryloxy-4a,5,6,7-tetrahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
CID 70240708

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate?
The IUPAC name of [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate (CID 10913278) is [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate?
The canonical SMILES for [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate is CC(=O)OC1=C[C@@]2(CCC=C(C)C)C(=O)OC[C@H]2C(C)=C1.
What is the InChIKey of [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate?
The InChIKey is ZOIVZDLIIWRJOP-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(2)6-5-7-17-9-14(21-13(4)18)8-12(3)15(17)10-20-16(17)19/h6,8-9,15H,5,7,10H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate?
[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 10913278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).