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

C14H20O3 — CID 102364652

IUPAC(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C1CCCCC1)O2
InChIInChI=1S/C14H20O3/c1-14-8-7-11(15)9-12(14)16-13(17-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyCPBHALFJXYSHGX-BFHYXJOUSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds1

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

(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 102364652) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID102364652
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C1CCCCC1)O2
InChIInChI=1S/C14H20O3/c1-14-8-7-11(15)9-12(14)16-13(17-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyCPBHALFJXYSHGX-BFHYXJOUSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(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)-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
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
CID 135041990
(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135042068

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 102364652) is (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one is C[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C1CCCCC1)O2.
What is the InChIKey of (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is CPBHALFJXYSHGX-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H20O3/c1-14-8-7-11(15)9-12(14)16-13(17-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 102364652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).