(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

C10H16O — CID 90470844

IUPAC(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESC[C@@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-5-6-4-7(10(6,2)3)9-8(5)11-9/h5-9H,4H2,1-3H3/t5-,6-,7-,8-,9+/m0/s1
InChIKeyGTLIZHGJEKYQFS-VCQFTWBDSA-N
MW152.24 g/mol
LogP2.07
Rot. Bonds

About (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (PubChem CID 90470844) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.

Molecular Properties

Compound Name(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
PubChem CID90470844
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESC[C@@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-5-6-4-7(10(6,2)3)9-8(5)11-9/h5-9H,4H2,1-3H3/t5-,6-,7-,8-,9+/m0/s1
InChIKeyGTLIZHGJEKYQFS-VCQFTWBDSA-N
XLogP2.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,5-tetramethylbicyclo[2.1.1]hexane
CID 123374497
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 39345675
2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 53396788
(2R,6R)-2,6-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
CID 154026473
(1S,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 131134241
(1S,2S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 102239210
(1S,4R)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 175710534
(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane
CID 10534829
methyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 10935472
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The IUPAC name of (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (CID 90470844) is (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.
What is the SMILES notation for (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The canonical SMILES for (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is C[C@@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The InChIKey is GTLIZHGJEKYQFS-VCQFTWBDSA-N. The full InChI is InChI=1S/C10H16O/c1-5-6-4-7(10(6,2)3)9-8(5)11-9/h5-9H,4H2,1-3H3/t5-,6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane has a molecular weight of 152.24 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is sourced from PubChem (CID 90470844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).