(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C12H14O3 — CID 10608340

IUPAC(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC1(C)c2ccccc2[C@@H]2OO[C@@]1(C)O2
InChIInChI=1S/C12H14O3/c1-11(2)9-7-5-4-6-8(9)10-13-12(11,3)15-14-10/h4-7,10H,1-3H3/t10-,12+/m0/s1
InChIKeyQZFVCJODWUFCCQ-CMPLNLGQSA-N
MW206.24 g/mol
LogP2.67
Rot. Bonds

About (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 10608340) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID10608340
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC1(C)c2ccccc2[C@@H]2OO[C@@]1(C)O2
InChIInChI=1S/C12H14O3/c1-11(2)9-7-5-4-6-8(9)10-13-12(11,3)15-14-10/h4-7,10H,1-3H3/t10-,12+/m0/s1
InChIKeyQZFVCJODWUFCCQ-CMPLNLGQSA-N
XLogP2.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 10608340) is (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC1(C)c2ccccc2[C@@H]2OO[C@@]1(C)O2.
What is the InChIKey of (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is QZFVCJODWUFCCQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H14O3/c1-11(2)9-7-5-4-6-8(9)10-13-12(11,3)15-14-10/h4-7,10H,1-3H3/t10-,12+/m0/s1.
What are the key properties of (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 206.24 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 10608340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).