(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol

C8H12O — CID 131207368

IUPAC(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CC=C2CCC[C@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h4,7-9H,1-3,5H2/t7-,8+/m1/s1
InChIKeyITPSWFWOYFCDGH-SFYZADRCSA-N
MW124.18 g/mol
LogP1.48
Rot. Bonds

About (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol

(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol (PubChem CID 131207368) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
PubChem CID131207368
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
SMILESO[C@H]1CC=C2CCC[C@H]21
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h4,7-9H,1-3,5H2/t7-,8+/m1/s1
InChIKeyITPSWFWOYFCDGH-SFYZADRCSA-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
bicyclo[3.2.0]hept-1(7)-ene
CID 86002949
(1E)-1-[2-[(1E)-cyclododecen-1-yl]cyclopentyl]cyclododecene
CID 141390482
[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol
CID 89074084
(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
CID 92842902
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol
CID 15353120
(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 99955082
2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol
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7-(cyclohexen-1-yl)bicyclo[4.2.0]oct-1-ene
CID 589378

Frequently Asked Questions

What is the IUPAC name of (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol (CID 131207368) is (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol is O[C@H]1CC=C2CCC[C@H]21.
What is the InChIKey of (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol?
The InChIKey is ITPSWFWOYFCDGH-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h4,7-9H,1-3,5H2/t7-,8+/m1/s1.
What are the key properties of (1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol?
(1S,6aR)-1,2,4,5,6,6a-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,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 131207368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).