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

C15H22O2 — CID 10847314

IUPAC(3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3=CCCCC3)[C@H]2O1
InChIInChI=1S/C15H22O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h7,9,13-14H,3-6,8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPIZGLAPGILNXKW-UONOGXRCSA-N
MW234.34 g/mol
LogP3.73
Rot. Bonds1

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

(3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10847314) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID10847314
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3=CCCCC3)[C@H]2O1
InChIInChI=1S/C15H22O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h7,9,13-14H,3-6,8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPIZGLAPGILNXKW-UONOGXRCSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 10847314) is (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C(C3=CCCCC3)[C@H]2O1.
What is the InChIKey of (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is PIZGLAPGILNXKW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2)16-13-10-6-9-12(14(13)17-15)11-7-4-3-5-8-11/h7,9,13-14H,3-6,8,10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 234.34 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7-(cyclohexen-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10847314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).