[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate

C12H18O3 — CID 23268321

IUPAC[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](C[C@H]3O[C@@]13C)C2(C)C
InChIInChI=1S/C12H18O3/c1-6(13)14-10-9-7(11(9,2)3)5-8-12(10,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10-,12-/m1/s1
InChIKeyVDMWHKXUDBCGIA-SANCVJEGSA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds1

About [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate

[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate (PubChem CID 23268321) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
PubChem CID23268321
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](C[C@H]3O[C@@]13C)C2(C)C
InChIInChI=1S/C12H18O3/c1-6(13)14-10-9-7(11(9,2)3)5-8-12(10,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10-,12-/m1/s1
InChIKeyVDMWHKXUDBCGIA-SANCVJEGSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate 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

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
methyl (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 56988668
methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 15226289
[(1R,9R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-yl] acetate
CID 101288170
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
1-[(1R)-2-methoxy-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-yl]ethanone
CID 70591269
[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 23268323
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate?
The IUPAC name of [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate (CID 23268321) is [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@H]3O[C@@]13C)C2(C)C.
What is the InChIKey of [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate?
The InChIKey is VDMWHKXUDBCGIA-SANCVJEGSA-N. The full InChI is InChI=1S/C12H18O3/c1-6(13)14-10-9-7(11(9,2)3)5-8-12(10,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10-,12-/m1/s1.
What are the key properties of [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate?
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate is sourced from PubChem (CID 23268321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).