(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol

C8H12O — CID 92842902

IUPAC(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CCC2=CCC[C@@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h2,7-9H,1,3-5H2/t7-,8-/m0/s1
InChIKeyLPNTWSOQZLSWHW-YUMQZZPRSA-N
MW124.18 g/mol
LogP1.48
Rot. Bonds

About (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol

(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol (PubChem CID 92842902) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
PubChem CID92842902
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CCC2=CCC[C@@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h2,7-9H,1,3-5H2/t7-,8-/m0/s1
InChIKeyLPNTWSOQZLSWHW-YUMQZZPRSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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trans-(1S,2R)-2-(cyclohexen-1-yl)cyclobutan-1-ol
CID 12692992
N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine
CID 66696100
(5R)-bicyclo[3.2.0]hept-1-ene
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(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
CID 131207368
5-bromo-2,3,7,7a-tetrahydro-1H-inden-1-ol
CID 143346047
(3aS,4R)-7-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
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5-methylcyclooct-5-ene-1,2-diol
CID 68741308
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CID 141390482
(1S,2Z,6S,7Z)-2,7-dibromocyclodeca-2,7-diene-1,6-diol
CID 139089608
cis-(1R,2R)-2-[5-[(3S)-3-(cyclohexen-1-yl)cyclohexyl]cyclohexen-1-yl]cyclohexan-1-ol
CID 166972270

Frequently Asked Questions

What is the IUPAC name of (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol (CID 92842902) is (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol is O[C@H]1CCC2=CCC[C@@H]21.
What is the InChIKey of (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol?
The InChIKey is LPNTWSOQZLSWHW-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h2,7-9H,1,3-5H2/t7-,8-/m0/s1.
What are the key properties of (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol?
(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 92842902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).