2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol

C11H16O3 — CID 121233009

IUPAC2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
SMILESCC1(C)O[C@H]2C=CC(CCO)=C[C@H]2O1
InChIInChI=1S/C11H16O3/c1-11(2)13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,9-10,12H,5-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyNEVOHEXTQSRIHS-VHSXEESVSA-N
MW196.25 g/mol
LogP1.39
Rot. Bonds2

About 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol

2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol (PubChem CID 121233009) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
PubChem CID121233009
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
SMILESCC1(C)O[C@H]2C=CC(CCO)=C[C@H]2O1
InChIInChI=1S/C11H16O3/c1-11(2)13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,9-10,12H,5-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyNEVOHEXTQSRIHS-VHSXEESVSA-N
XLogP1.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol?
The IUPAC name of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol (CID 121233009) is 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol.
What is the SMILES notation for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol?
The canonical SMILES for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol is CC1(C)O[C@H]2C=CC(CCO)=C[C@H]2O1.
What is the InChIKey of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol?
The InChIKey is NEVOHEXTQSRIHS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2)13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,9-10,12H,5-6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol?
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol has a molecular weight of 196.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol is sourced from PubChem (CID 121233009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).