3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol

C12H22O2 — CID 130920618

IUPAC3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol
SMILESCC1[C@H]2CC[C@]1(C)O[C@@]2(C)CCCO
InChIInChI=1S/C12H22O2/c1-9-10-5-7-11(9,2)14-12(10,3)6-4-8-13/h9-10,13H,4-8H2,1-3H3/t9?,10-,11+,12+/m1/s1
InChIKeyXWGPAGYPOFGVGO-WSWARRKISA-N
MW198.31 g/mol
LogP2.35
Rot. Bonds3

About 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol

3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol (PubChem CID 130920618) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol
PubChem CID130920618
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol
SMILESCC1[C@H]2CC[C@]1(C)O[C@@]2(C)CCCO
InChIInChI=1S/C12H22O2/c1-9-10-5-7-11(9,2)14-12(10,3)6-4-8-13/h9-10,13H,4-8H2,1-3H3/t9?,10-,11+,12+/m1/s1
InChIKeyXWGPAGYPOFGVGO-WSWARRKISA-N
XLogP2.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol with MolForge

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Related Compounds

1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
1-(3-hydroxypropyl)-2-methylcyclobutan-1-ol
CID 56631028
3-[1-(3-hydroxypropyl)-4,4-dimethylcyclohexyl]propan-1-ol
CID 139787359
2-[3-(2-hydroxyethyl)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 162871161
6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol
CID 88708412
1-(3-hydroxypropyl)-2-methylcyclopropan-1-ol
CID 54261180
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]propan-1-ol
CID 59274586
3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-ol
CID 14335626
(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
CID 11227485
(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
CID 124674049
(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
CID 164624500
3-(2,3,4-trimethylpiperidin-3-yl)propan-1-ol
CID 19097382

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol?
The IUPAC name of 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol (CID 130920618) is 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol is CC1[C@H]2CC[C@]1(C)O[C@@]2(C)CCCO.
What is the InChIKey of 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol?
The InChIKey is XWGPAGYPOFGVGO-WSWARRKISA-N. The full InChI is InChI=1S/C12H22O2/c1-9-10-5-7-11(9,2)14-12(10,3)6-4-8-13/h9-10,13H,4-8H2,1-3H3/t9?,10-,11+,12+/m1/s1.
What are the key properties of 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol?
3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol is sourced from PubChem (CID 130920618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).