(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene

C12H18O — CID 10631175

IUPAC(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
SMILESC[C@]12CC[C@@H]3[C@H]1C=CCC[C@]3(C)O2
InChIInChI=1S/C12H18O/c1-11-7-4-3-5-9-10(11)6-8-12(9,2)13-11/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyFTJVDACDJXLEQE-WYUUTHIRSA-N
MW178.28 g/mol
LogP2.91
Rot. Bonds

About (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene

(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene (PubChem CID 10631175) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene.

Molecular Properties

Compound Name(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
PubChem CID10631175
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
SMILESC[C@]12CC[C@@H]3[C@H]1C=CCC[C@]3(C)O2
InChIInChI=1S/C12H18O/c1-11-7-4-3-5-9-10(11)6-8-12(9,2)13-11/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyFTJVDACDJXLEQE-WYUUTHIRSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene with MolForge

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Related Compounds

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(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 24796744
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
CID 124674049
5,7,7-trimethyl-3,6-dioxatricyclo[3.2.2.02,4]nonane
CID 3936995
(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene
CID 131843170
(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
CID 10926060
3,3,4,4-tetramethyl-1,2,4a,7,8,8a-hexahydronaphthalene
CID 154160378
trimethyl-(8-trimethylsilyl-8-bicyclo[5.1.0]oct-2-enyl)silane
CID 14004155
(1S,2Z,6S)-6-ethyl-6-methylcyclooct-2-en-1-ol
CID 160751719
6,6-dimethylcyclohex-2-en-1-ol
CID 550886

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The IUPAC name of (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene (CID 10631175) is (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene.
What is the SMILES notation for (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The canonical SMILES for (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene is C[C@]12CC[C@@H]3[C@H]1C=CCC[C@]3(C)O2.
What is the InChIKey of (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The InChIKey is FTJVDACDJXLEQE-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H18O/c1-11-7-4-3-5-9-10(11)6-8-12(9,2)13-11/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene has a molecular weight of 178.28 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene is sourced from PubChem (CID 10631175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).