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

C10H14O3 — CID 45378978

IUPAC(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C10H14O3/c1-9(2)12-8-5-4-7(11)6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyDSNJMIFQVLEJSD-SCZZXKLOSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

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

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 45378978) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID45378978
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C10H14O3/c1-9(2)12-8-5-4-7(11)6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyDSNJMIFQVLEJSD-SCZZXKLOSA-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
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378979
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364656

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one (CID 45378978) is (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one is CC1(C)O[C@@H]2C=CC(=O)C[C@]2(C)O1.
What is the InChIKey of (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is DSNJMIFQVLEJSD-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)12-8-5-4-7(11)6-10(8,3)13-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-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 (3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 45378978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).