(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C16H27NO — CID 129429735

IUPAC(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1=CCC[C@@H](C)[C@H]1CN1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C16H27NO/c1-11-4-3-5-12(2)16(11)10-17-13-6-7-14(17)9-15(18)8-13/h4,12-16,18H,3,5-10H2,1-2H3/t12-,13+,14+,16+/m1/s1
InChIKeyLSGBABGPNBPZEW-HOSILWTGSA-N
MW249.40 g/mol
LogP2.97
Rot. Bonds2

About (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 129429735) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID129429735
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1=CCC[C@@H](C)[C@H]1CN1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C16H27NO/c1-11-4-3-5-12(2)16(11)10-17-13-6-7-14(17)9-15(18)8-13/h4,12-16,18H,3,5-10H2,1-2H3/t12-,13+,14+,16+/m1/s1
InChIKeyLSGBABGPNBPZEW-HOSILWTGSA-N
XLogP2.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R)-8-[2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propan-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 156456066
(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 10442070
(1R,4R,5R,6S,7R,8R)-5,7,10-trimethyl-12-azatricyclo[6.3.1.04,12]dodec-10-en-6-ol
CID 56600816
(1S,5S)-8-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 100662151
8-(3-Methylhex-5-en-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 104168046
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-ol
CID 107008693
1-[1-(Cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 109934218
4-Methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-ol
CID 114474025
8-Cyclohex-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 115621416
8-(Cyclohex-3-en-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 115880160
8-[(2,6-Dimethylcyclohex-2-en-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 121516663
(1S,5S)-8-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 129429736

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 129429735) is (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is CC1=CCC[C@@H](C)[C@H]1CN1[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is LSGBABGPNBPZEW-HOSILWTGSA-N. The full InChI is InChI=1S/C16H27NO/c1-11-4-3-5-12(2)16(11)10-17-13-6-7-14(17)9-15(18)8-13/h4,12-16,18H,3,5-10H2,1-2H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 249.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 129429735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).