(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C15H24O2 — CID 10633589

IUPAC(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3CCCCC3)[C@H]2O1
InChIInChI=1S/C15H24O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyAXHXYDNBMPQBMC-UONOGXRCSA-N
MW236.35 g/mol
LogP3.81
Rot. Bonds1

About (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10633589) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID10633589
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3CCCCC3)[C@H]2O1
InChIInChI=1S/C15H24O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyAXHXYDNBMPQBMC-UONOGXRCSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 10633589) is (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C(C3CCCCC3)[C@H]2O1.
What is the InChIKey of (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is AXHXYDNBMPQBMC-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 236.35 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7-cyclohexyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10633589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).