2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol

C11H20O2 — CID 130891755

IUPAC2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
SMILESOCC[C@]12CCC[C@H]1CC(CO)C2
InChIInChI=1S/C11H20O2/c12-5-4-11-3-1-2-10(11)6-9(7-11)8-13/h9-10,12-13H,1-8H2/t9?,10-,11-/m0/s1
InChIKeyNRMARUADVLMDCK-DVRYWGNFSA-N
MW184.28 g/mol
LogP1.56
Rot. Bonds3

About 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol

2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol (PubChem CID 130891755) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
PubChem CID130891755
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
SMILESOCC[C@]12CCC[C@H]1CC(CO)C2
InChIInChI=1S/C11H20O2/c12-5-4-11-3-1-2-10(11)6-9(7-11)8-13/h9-10,12-13H,1-8H2/t9?,10-,11-/m0/s1
InChIKeyNRMARUADVLMDCK-DVRYWGNFSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol with MolForge

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Related Compounds

3-(1-bicyclo[3.1.0]hexanyl)propan-1-ol
CID 90022517
2-(1-cyclohexylcyclohexyl)ethanol
CID 174399046
(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
CID 131201463
2-(1-bicyclo[3.1.0]hexanyl)ethanamine
CID 21391834
2-[(3R)-1-(2-hydroxyethyl)-3-methylcyclohexyl]ethanol
CID 168973967
3-(1-bicyclo[3.1.0]hexanyl)propan-1-amine
CID 21392679
[(7S)-spiro[2.5]octan-7-yl]methanol
CID 163342255
(3,3-dimethylcyclohexyl)methanol
CID 14034040
[(1R,3R,4R,7R)-3-tricyclo[5.3.0.01,4]decanyl]methanol
CID 129321208
1-(iodomethyl)bicyclo[3.1.0]hexane
CID 147683583
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
(2,2-difluorospiro[2.5]octan-7-yl)methanol
CID 155893433

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol?
The IUPAC name of 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol (CID 130891755) is 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol.
What is the SMILES notation for 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol?
The canonical SMILES for 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol is OCC[C@]12CCC[C@H]1CC(CO)C2.
What is the InChIKey of 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol?
The InChIKey is NRMARUADVLMDCK-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H20O2/c12-5-4-11-3-1-2-10(11)6-9(7-11)8-13/h9-10,12-13H,1-8H2/t9?,10-,11-/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol?
2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol has a molecular weight of 184.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol is sourced from PubChem (CID 130891755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).