[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol

C13H22O — CID 14608168

IUPAC[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol
SMILESC=CC1C(CO)C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C13H22O/c1-4-11-10(8-14)5-9-6-13(2,3)7-12(9)11/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10?,11?,12+/m0/s1
InChIKeySELGYUFHWLYJNJ-WNYYMSAVSA-N
MW194.32 g/mol
LogP2.85
Rot. Bonds2

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

[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol (PubChem CID 14608168) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol
PubChem CID14608168
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol
SMILESC=CC1C(CO)C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C13H22O/c1-4-11-10(8-14)5-9-6-13(2,3)7-12(9)11/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10?,11?,12+/m0/s1
InChIKeySELGYUFHWLYJNJ-WNYYMSAVSA-N
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

14-Hydroxy-modhephene
CID 42608196
[(1R,2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methanol
CID 15479569
[(1R,3R)-2,2,3-trimethyl-4-methylidenecyclopentyl]methanol
CID 10920731
[(1S,2R,5R,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
CID 22211622
Npc136555
CID 519545
[(1S,2R,6R,7S)-6,7-dimethyl-10-methylidene-2-tricyclo[5.3.1.02,6]undecanyl]methanol
CID 14632890
[(1S,2R,5R,6R,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
CID 21724003
[(1R,2R,5S,7S)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
CID 162907653
[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
CID 162927026
[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methanol
CID 163000428
[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
CID 163024518
[(2S,3aS,7aR)-3,3,4,4,7a-pentamethyl-1,2,3a,5-tetrahydroinden-2-yl]methanol
CID 163034936

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol?
The IUPAC name of [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol (CID 14608168) is [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol.
What is the SMILES notation for [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol?
The canonical SMILES for [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol is C=CC1C(CO)C[C@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol?
The InChIKey is SELGYUFHWLYJNJ-WNYYMSAVSA-N. The full InChI is InChI=1S/C13H22O/c1-4-11-10(8-14)5-9-6-13(2,3)7-12(9)11/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10?,11?,12+/m0/s1.
What are the key properties of [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol?
[(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol has a molecular weight of 194.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-ethenyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methanol is sourced from PubChem (CID 14608168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).