3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol

C13H24O — CID 102371732

IUPAC3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CC1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H24O/c1-13(2,9-14)8-10-6-11-4-3-5-12(11)7-10/h10-12,14H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyUWHLHUPMXTXGRV-YOGCLGLASA-N
MW196.33 g/mol
LogP3.22
Rot. Bonds3

About 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol

3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 102371732) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID102371732
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CC1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H24O/c1-13(2,9-14)8-10-6-11-4-3-5-12(11)7-10/h10-12,14H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyUWHLHUPMXTXGRV-YOGCLGLASA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol (CID 102371732) is 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)CC1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is UWHLHUPMXTXGRV-YOGCLGLASA-N. The full InChI is InChI=1S/C13H24O/c1-13(2,9-14)8-10-6-11-4-3-5-12(11)7-10/h10-12,14H,3-9H2,1-2H3/t10?,11-,12+.
What are the key properties of 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol?
3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 196.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 102371732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).