6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione

C15H20O4 — CID 71813451

IUPAC6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
SMILESCC(=O)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H20O4/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9,13-14H,4,6,8H2,1-3H3/t13-,14+/m0/s1
InChIKeyBDUFKBLYCZUARN-UONOGXRCSA-N
MW264.32 g/mol
LogP2.33
Rot. Bonds5

About 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione

6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione (PubChem CID 71813451) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione.

Molecular Properties

Compound Name6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
PubChem CID71813451
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
SMILESCC(=O)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H20O4/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9,13-14H,4,6,8H2,1-3H3/t13-,14+/m0/s1
InChIKeyBDUFKBLYCZUARN-UONOGXRCSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione with MolForge

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Related Compounds

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
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
CID 71813457
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
ethyl (E)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]non-8-enoate
CID 10684486
methyl (Z)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
CID 10957034
(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one
CID 11231696
(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11788824

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione?
The IUPAC name of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione (CID 71813451) is 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione.
What is the SMILES notation for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione?
The canonical SMILES for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione is CC(=O)C(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione?
The InChIKey is BDUFKBLYCZUARN-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(16)12(17)8-4-6-11-7-5-9-13-14(11)19-15(2,3)18-13/h5,7,9,13-14H,4,6,8H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione?
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione has a molecular weight of 264.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione is sourced from PubChem (CID 71813451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).