(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]

C14H16O2 — CID 11117452

IUPAC(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]
SMILESCc1ccc2c(c1)O[C@@H]1CC[C@@]2(C)[C@]12CO2
InChIInChI=1S/C14H16O2/c1-9-3-4-10-11(7-9)16-12-5-6-13(10,2)14(12)8-15-14/h3-4,7,12H,5-6,8H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZSQFRWKPKPJMSA-MCIONIFRSA-N
MW216.28 g/mol
LogP2.58
Rot. Bonds

About (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]

(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] (PubChem CID 11117452) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane].

Molecular Properties

Compound Name(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]
PubChem CID11117452
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]
SMILESCc1ccc2c(c1)O[C@@H]1CC[C@@]2(C)[C@]12CO2
InChIInChI=1S/C14H16O2/c1-9-3-4-10-11(7-9)16-12-5-6-13(10,2)14(12)8-15-14/h3-4,7,12H,5-6,8H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZSQFRWKPKPJMSA-MCIONIFRSA-N
XLogP2.58
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] 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

(2R,5S,8S)-12-methyl-4,9-dioxatetracyclo[8.4.0.02,5.05,8]tetradeca-1(10),11,13-trien-2-ol
CID 10632604
(2aS,8R,8aS)-2a,5,8-trimethyl-2,8a-dihydro-1H-cyclobuta[b]chromen-8-ol
CID 11096080
(3S,3aR,8bS)-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran-3-ol
CID 10331512
2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol
CID 163191622
3,4,4-trifluoro-2,3,7-trimethyl-2H-chromene
CID 58660370
(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one
CID 11019939
3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
CID 163109459
(10S)-1,5,9-trimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 138975500
2-bromo-4,4,7-trimethylspiro[2,3-dihydronaphthalene-1,2'-oxetane]
CID 102036508
2-(3-bromo-1-methylcyclopentyl)-1,4-dimethylbenzene
CID 116540790
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
CID 10399059
4,4-difluoro-7-methyl-2,3-dihydrochromene
CID 84718817

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]?
The IUPAC name of (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] (CID 11117452) is (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane].
What is the SMILES notation for (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]?
The canonical SMILES for (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] is Cc1ccc2c(c1)O[C@@H]1CC[C@@]2(C)[C@]12CO2.
What is the InChIKey of (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]?
The InChIKey is ZSQFRWKPKPJMSA-MCIONIFRSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-3-4-10-11(7-9)16-12-5-6-13(10,2)14(12)8-15-14/h3-4,7,12H,5-6,8H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]?
(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] has a molecular weight of 216.28 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane] is sourced from PubChem (CID 11117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).