(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane

C11H16O3 — CID 122231149

IUPAC(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane
SMILESC=C1[C@@H]2C[C@@H]2O[C@@H]2COC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-7-4-8(7)13-9-5-12-11(2,3)14-10(6)9/h7-10H,1,4-5H2,2-3H3/t7-,8-,9+,10-/m0/s1
InChIKeyVJTBARYEFPBKTP-QEYWKRMJSA-N
MW196.25 g/mol
LogP1.48
Rot. Bonds

About (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane

(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane (PubChem CID 122231149) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane.

Molecular Properties

Compound Name(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane
PubChem CID122231149
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane
SMILESC=C1[C@@H]2C[C@@H]2O[C@@H]2COC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-7-4-8(7)13-9-5-12-11(2,3)14-10(6)9/h7-10H,1,4-5H2,2-3H3/t7-,8-,9+,10-/m0/s1
InChIKeyVJTBARYEFPBKTP-QEYWKRMJSA-N
XLogP1.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane?
The IUPAC name of (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane (CID 122231149) is (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane.
What is the SMILES notation for (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane?
The canonical SMILES for (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane is C=C1[C@@H]2C[C@@H]2O[C@@H]2COC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane?
The InChIKey is VJTBARYEFPBKTP-QEYWKRMJSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7-4-8(7)13-9-5-12-11(2,3)14-10(6)9/h7-10H,1,4-5H2,2-3H3/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane?
(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane has a molecular weight of 196.25 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane is sourced from PubChem (CID 122231149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).