(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one

C10H16O2 — CID 67963166

IUPAC(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1C2C[C@H](C)C(C)C1OC2=O
InChIInChI=1S/C10H16O2/c1-5-4-8-7(3)9(6(5)2)12-10(8)11/h5-9H,4H2,1-3H3/t5-,6?,7?,8?,9?/m0/s1
InChIKeyGRWNINXRBOWJPY-OQOOARCMSA-N
MW168.24 g/mol
LogP1.84
Rot. Bonds

About (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one

(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 67963166) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID67963166
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1C2C[C@H](C)C(C)C1OC2=O
InChIInChI=1S/C10H16O2/c1-5-4-8-7(3)9(6(5)2)12-10(8)11/h5-9H,4H2,1-3H3/t5-,6?,7?,8?,9?/m0/s1
InChIKeyGRWNINXRBOWJPY-OQOOARCMSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 163581860
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 89483849
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 11471100
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]methanamine oxide
CID 163430349
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one (CID 67963166) is (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one is CC1C2C[C@H](C)C(C)C1OC2=O.
What is the InChIKey of (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GRWNINXRBOWJPY-OQOOARCMSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-4-8-7(3)9(6(5)2)12-10(8)11/h5-9H,4H2,1-3H3/t5-,6?,7?,8?,9?/m0/s1.
What are the key properties of (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 168.24 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 67963166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).