(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

C8H12O — CID 10558621

IUPAC(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CC[C@H]2C=CC[C@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2/t6-,7-,8+/m1/s1
InChIKeyCIJVBZIQLWAOPU-PRJMDXOYSA-N
MW124.18 g/mol
LogP1.33
Rot. Bonds

About (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol (PubChem CID 10558621) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
PubChem CID10558621
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CC[C@H]2C=CC[C@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2/t6-,7-,8+/m1/s1
InChIKeyCIJVBZIQLWAOPU-PRJMDXOYSA-N
XLogP1.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol (CID 10558621) is (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol is O[C@H]1CC[C@H]2C=CC[C@H]21.
What is the InChIKey of (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The InChIKey is CIJVBZIQLWAOPU-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
(1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1,2,3,3a,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 10558621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).