[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol

C12H18O — CID 130978550

IUPAC[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol
SMILESOC[C@]12CCC[C@H]1C1=CCCC1C2
InChIInChI=1S/C12H18O/c13-8-12-6-2-5-11(12)10-4-1-3-9(10)7-12/h4,9,11,13H,1-3,5-8H2/t9?,11-,12+/m0/s1
InChIKeyQYSAUHPVCGUXCD-CLGJWYQZSA-N
MW178.27 g/mol
LogP2.51
Rot. Bonds1

About [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol

[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol (PubChem CID 130978550) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol
PubChem CID130978550
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol
SMILESOC[C@]12CCC[C@H]1C1=CCCC1C2
InChIInChI=1S/C12H18O/c13-8-12-6-2-5-11(12)10-4-1-3-9(10)7-12/h4,9,11,13H,1-3,5-8H2/t9?,11-,12+/m0/s1
InChIKeyQYSAUHPVCGUXCD-CLGJWYQZSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.51
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 [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol?
The IUPAC name of [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol (CID 130978550) is [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol.
What is the SMILES notation for [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol?
The canonical SMILES for [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol is OC[C@]12CCC[C@H]1C1=CCCC1C2.
What is the InChIKey of [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol?
The InChIKey is QYSAUHPVCGUXCD-CLGJWYQZSA-N. The full InChI is InChI=1S/C12H18O/c13-8-12-6-2-5-11(12)10-4-1-3-9(10)7-12/h4,9,11,13H,1-3,5-8H2/t9?,11-,12+/m0/s1.
What are the key properties of [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol?
[(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol has a molecular weight of 178.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,2,3,3a,5,6,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]methanol is sourced from PubChem (CID 130978550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).