(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

C10H18O2 — CID 101389805

IUPAC(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1CC2O
InChIInChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1
InChIKeyYVCUGZBVCHODNB-SHTILUHOSA-N
MW170.25 g/mol
LogP1.71
Rot. Bonds

About (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol (PubChem CID 101389805) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol.

Molecular Properties

Compound Name(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
PubChem CID101389805
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1CC2O
InChIInChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1
InChIKeyYVCUGZBVCHODNB-SHTILUHOSA-N
XLogP1.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,7,7-trimethyl-6-oxabicyclo[3.2.2]nonan-4-ol
CID 13423312
(1S,2S,3R,5R,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
CID 162844754
(1S,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
CID 137322338
(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
CID 162977842
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 38348432
(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane
CID 10448039
N,N-diethyl-2-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)amino]acetamide
CID 24832217
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 2758

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol?
The IUPAC name of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol (CID 101389805) is (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol.
What is the SMILES notation for (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol?
The canonical SMILES for (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol is CC1(C)O[C@@]2(C)CC[C@@H]1CC2O.
What is the InChIKey of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol?
The InChIKey is YVCUGZBVCHODNB-SHTILUHOSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1.
What are the key properties of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol?
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol has a molecular weight of 170.25 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol is sourced from PubChem (CID 101389805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).