(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

C10H14O3 — CID 11137753

IUPAC(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C(=O)C=CC[C@@]2(C)O1
InChIInChI=1S/C10H14O3/c1-9(2)12-8-7(11)5-4-6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyZWULUTASHIOBRG-WCBMZHEXSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

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

(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (PubChem CID 11137753) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
PubChem CID11137753
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C(=O)C=CC[C@@]2(C)O1
InChIInChI=1S/C10H14O3/c1-9(2)12-8-7(11)5-4-6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyZWULUTASHIOBRG-WCBMZHEXSA-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

(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(5S)-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 134857092
(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
CID 45115835
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(3aR,7aR)-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 10990470
5-Iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 24812660
(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 58047995
(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 58664984
2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 85144647
(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 89357111
1-[2,2-Dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]but-2-en-1-one
CID 91146681

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (CID 11137753) is (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is CC1(C)O[C@H]2C(=O)C=CC[C@@]2(C)O1.
What is the InChIKey of (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The InChIKey is ZWULUTASHIOBRG-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)12-8-7(11)5-4-6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-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,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 11137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).