(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C16H24O2 — CID 57003221

IUPAC(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(CC3CCCCC3)[C@H]2O1
InChIInChI=1S/C16H24O2/c1-16(2)17-14-10-6-9-13(15(14)18-16)11-12-7-4-3-5-8-12/h6,9-10,12,14-15H,3-5,7-8,11H2,1-2H3/t14-,15+/m0/s1
InChIKeyVZBLGEANRZAWNP-LSDHHAIUSA-N
MW248.37 g/mol
LogP3.97
Rot. Bonds2

About (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 57003221) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID57003221
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(CC3CCCCC3)[C@H]2O1
InChIInChI=1S/C16H24O2/c1-16(2)17-14-10-6-9-13(15(14)18-16)11-12-7-4-3-5-8-12/h6,9-10,12,14-15H,3-5,7-8,11H2,1-2H3/t14-,15+/m0/s1
InChIKeyVZBLGEANRZAWNP-LSDHHAIUSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 57003221) is (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC=C(CC3CCCCC3)[C@H]2O1.
What is the InChIKey of (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is VZBLGEANRZAWNP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24O2/c1-16(2)17-14-10-6-9-13(15(14)18-16)11-12-7-4-3-5-8-12/h6,9-10,12,14-15H,3-5,7-8,11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 248.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-(cyclohexylmethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 57003221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).