1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one

C16H22O3 — CID 45113709

IUPAC1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22O3/c1-11(2)10-13(17)9-8-12-6-5-7-14-15(12)19-16(3,4)18-14/h5-7,10,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyOUEUJISZTABLHR-LSDHHAIUSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds4

About 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one

1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one (PubChem CID 45113709) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
PubChem CID45113709
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22O3/c1-11(2)10-13(17)9-8-12-6-5-7-14-15(12)19-16(3,4)18-14/h5-7,10,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyOUEUJISZTABLHR-LSDHHAIUSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
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

6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
3-[5-(Ethoxymethoxy)cyclopenten-1-yl]cyclohex-2-en-1-one
CID 86034409
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
CID 71813625
1-(3a,4-Dihydro-1,3-benzodioxol-5-yl)propan-2-one
CID 118245177
4-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 141174086
[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate
CID 162001215
(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10965149

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one?
The IUPAC name of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one (CID 45113709) is 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one.
What is the SMILES notation for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one?
The canonical SMILES for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one is CC(C)=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one?
The InChIKey is OUEUJISZTABLHR-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)10-13(17)9-8-12-6-5-7-14-15(12)19-16(3,4)18-14/h5-7,10,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one?
1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one has a molecular weight of 262.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one is sourced from PubChem (CID 45113709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).