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

C10H14O3 — CID 121233015

IUPAC[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2C=CC(CO)=C[C@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h3-5,8-9,11H,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyYOFCEHDRHVKKRU-DTWKUNHWSA-N
MW182.22 g/mol
LogP1.00
Rot. Bonds1

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

[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol (PubChem CID 121233015) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol
PubChem CID121233015
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2C=CC(CO)=C[C@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h3-5,8-9,11H,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyYOFCEHDRHVKKRU-DTWKUNHWSA-N
XLogP1.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol (CID 121233015) is [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol is CC1(C)O[C@H]2C=CC(CO)=C[C@H]2O1.
What is the InChIKey of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol?
The InChIKey is YOFCEHDRHVKKRU-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h3-5,8-9,11H,6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol?
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol has a molecular weight of 182.22 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 121233015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).