(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C10H14O3 — CID 134856085

IUPAC(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@@H]2OC(C)(C)O[C@@H]2CC1=O
InChIInChI=1S/C10H14O3/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4,8-9H,5H2,1-3H3/t8-,9+/m0/s1
InChIKeyAJKKDTANKZCUEX-DTWKUNHWSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

About (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 134856085) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID134856085
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@@H]2OC(C)(C)O[C@@H]2CC1=O
InChIInChI=1S/C10H14O3/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4,8-9H,5H2,1-3H3/t8-,9+/m0/s1
InChIKeyAJKKDTANKZCUEX-DTWKUNHWSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 10932685
(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11392234
(2S,3S)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 21681548
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
CID 134845624
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 134856085) is (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1=C[C@@H]2OC(C)(C)O[C@@H]2CC1=O.
What is the InChIKey of (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is AJKKDTANKZCUEX-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-8-9(5-7(6)11)13-10(2,3)12-8/h4,8-9H,5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 134856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).