[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol

C16H29NO2 — CID 162828806

IUPAC[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
SMILESCC1(C)O[C@@]2([C@H]3CCC[C@@H](CO)C3)CC[C@@H]1[C@H](N)C2
InChIInChI=1S/C16H29NO2/c1-15(2)13-6-7-16(19-15,9-14(13)17)12-5-3-4-11(8-12)10-18/h11-14,18H,3-10,17H2,1-2H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeyXCUDIIBRTJPDMX-SGPHBRAGSA-N
MW267.41 g/mol
LogP2.46
Rot. Bonds2

About [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol

[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol (PubChem CID 162828806) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
PubChem CID162828806
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
SMILESCC1(C)O[C@@]2([C@H]3CCC[C@@H](CO)C3)CC[C@@H]1[C@H](N)C2
InChIInChI=1S/C16H29NO2/c1-15(2)13-6-7-16(19-15,9-14(13)17)12-5-3-4-11(8-12)10-18/h11-14,18H,3-10,17H2,1-2H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeyXCUDIIBRTJPDMX-SGPHBRAGSA-N
XLogP2.46
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol with MolForge

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Related Compounds

1-cyclohexyl-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-amine
CID 162991752
4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
CID 162832092
[(1S,4S,5R)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163182725
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
[(3S)-3-aminocyclohexyl]methanol
CID 131334541
3-amino-1-(3-ethylcyclohexyl)cyclopentan-1-ol
CID 80562979
[(1S,1'S,2R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]methanol
CID 170440223
2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163131295
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
2-[(1S,3R,4R,5S)-5-amino-1-[(1S,3S)-3-[(2-amino-1,2-dihydropyridin-5-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163180942
(3,3-dimethylcyclohexyl)methanol
CID 14034040
2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
CID 130891755

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol?
The IUPAC name of [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol (CID 162828806) is [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol?
The canonical SMILES for [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol is CC1(C)O[C@@]2([C@H]3CCC[C@@H](CO)C3)CC[C@@H]1[C@H](N)C2.
What is the InChIKey of [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol?
The InChIKey is XCUDIIBRTJPDMX-SGPHBRAGSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2)13-6-7-16(19-15,9-14(13)17)12-5-3-4-11(8-12)10-18/h11-14,18H,3-10,17H2,1-2H3/t11-,12+,13-,14-,16+/m1/s1.
What are the key properties of [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol?
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol has a molecular weight of 267.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol is sourced from PubChem (CID 162828806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).