(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one

C11H14O4 — CID 102096205

IUPAC(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one
SMILESCC(C)[C@@]12O[C@@H]1[C@@]1(C)O[C@H]1C(=O)[C@]21CO1
InChIInChI=1S/C11H14O4/c1-5(2)11-8(15-11)9(3)7(14-9)6(12)10(11)4-13-10/h5,7-8H,4H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyBEIFXQALNWYESA-OGBGREFGSA-N
MW210.23 g/mol
LogP0.29
Rot. Bonds1

About (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one

(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one (PubChem CID 102096205) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one
PubChem CID102096205
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one
SMILESCC(C)[C@@]12O[C@@H]1[C@@]1(C)O[C@H]1C(=O)[C@]21CO1
InChIInChI=1S/C11H14O4/c1-5(2)11-8(15-11)9(3)7(14-9)6(12)10(11)4-13-10/h5,7-8H,4H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyBEIFXQALNWYESA-OGBGREFGSA-N
XLogP0.29
TPSA54.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one 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,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
CID 102096201
(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 10920879
(2S)-2,4-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 155082762
4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 11789227
(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene
CID 57201556
5-(butan-2-yloxymethyl)-5-methyl-1,3-dioxan-2-one
CID 166060650
(2R)-2-methyl-2-propan-2-yloxolane
CID 59911363
(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
CID 15475316
4-(2-cyclobutylpropyl)-2,2-dimethyloxolan-3-one
CID 130825895
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3-methyl-5,5-di(propan-2-yl)oxolan-2-one
CID 15522304

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one?
The IUPAC name of (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one (CID 102096205) is (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one.
What is the SMILES notation for (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one?
The canonical SMILES for (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one is CC(C)[C@@]12O[C@@H]1[C@@]1(C)O[C@H]1C(=O)[C@]21CO1.
What is the InChIKey of (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one?
The InChIKey is BEIFXQALNWYESA-OGBGREFGSA-N. The full InChI is InChI=1S/C11H14O4/c1-5(2)11-8(15-11)9(3)7(14-9)6(12)10(11)4-13-10/h5,7-8H,4H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1.
What are the key properties of (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one?
(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one is sourced from PubChem (CID 102096205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).