(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane

C8H12O — CID 163528323

IUPAC(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane
SMILESCC1C2CC[C@H]3O[C@H]3C12
InChIInChI=1S/C8H12O/c1-4-5-2-3-6-8(9-6)7(4)5/h4-8H,2-3H2,1H3/t4?,5?,6-,7?,8-/m1/s1
InChIKeyDQTVOFCZGIVFFV-UKPHHSARSA-N
MW124.18 g/mol
LogP1.43
Rot. Bonds

About (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane

(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane (PubChem CID 163528323) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane
PubChem CID163528323
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane
SMILESCC1C2CC[C@H]3O[C@H]3C12
InChIInChI=1S/C8H12O/c1-4-5-2-3-6-8(9-6)7(4)5/h4-8H,2-3H2,1H3/t4?,5?,6-,7?,8-/m1/s1
InChIKeyDQTVOFCZGIVFFV-UKPHHSARSA-N
XLogP1.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 10012908
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432
(2R)-2-methyl-7-oxabicyclo[4.1.0]heptane
CID 89065827
2-methyl-4,9-dioxatetracyclo[5.4.0.03,5.08,10]undecane
CID 156633397
4,14-dioxapentacyclo[7.4.1.02,7.03,11.05,10]tetradecane
CID 22216489
(1R,2S,4R,5S,6R,7R)-7-methyl-3-oxatricyclo[3.2.2.02,4]nonan-6-ol
CID 131155626
11-oxatetracyclo[7.5.0.02,7.010,12]tetradecane
CID 141144427
azane;5-methylbicyclo[2.1.0]pentane
CID 68525999
4-methyl-8-oxabicyclo[5.1.0]octane
CID 45120447
17,18-dimethyloctadecacyclo[32.4.0.02,33.03,32.04,31.05,30.06,29.07,28.08,27.09,26.010,25.011,24.012,23.013,22.014,21.015,20.016,19.035,38]octatriacontane
CID 59256891
19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane
CID 59256890
(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol
CID 131873297

Frequently Asked Questions

What is the IUPAC name of (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane?
The IUPAC name of (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane (CID 163528323) is (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane?
The canonical SMILES for (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane is CC1C2CC[C@H]3O[C@H]3C12.
What is the InChIKey of (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane?
The InChIKey is DQTVOFCZGIVFFV-UKPHHSARSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-2-3-6-8(9-6)7(4)5/h4-8H,2-3H2,1H3/t4?,5?,6-,7?,8-/m1/s1.
What are the key properties of (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane?
(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane has a molecular weight of 124.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 163528323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).