(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane

C15H18O4 — CID 71455182

IUPAC(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
SMILESCc1ccc([C@]23OO[C@@]4(C)OC(C)(CCC42)O3)cc1
InChIInChI=1S/C15H18O4/c1-10-4-6-11(7-5-10)15-12-8-9-13(2,17-15)16-14(12,3)18-19-15/h4-7,12H,8-9H2,1-3H3/t12?,13?,14-,15+/m1/s1
InChIKeyOHVLDHYNHYODMR-CVSAEHQPSA-N
MW262.31 g/mol
LogP3.00
Rot. Bonds1

About (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane

(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane (PubChem CID 71455182) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane.

Molecular Properties

Compound Name(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
PubChem CID71455182
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
SMILESCc1ccc([C@]23OO[C@@]4(C)OC(C)(CCC42)O3)cc1
InChIInChI=1S/C15H18O4/c1-10-4-6-11(7-5-10)15-12-8-9-13(2,17-15)16-14(12,3)18-19-15/h4-7,12H,8-9H2,1-3H3/t12?,13?,14-,15+/m1/s1
InChIKeyOHVLDHYNHYODMR-CVSAEHQPSA-N
XLogP3.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The IUPAC name of (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane (CID 71455182) is (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane.
What is the SMILES notation for (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The canonical SMILES for (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane is Cc1ccc([C@]23OO[C@@]4(C)OC(C)(CCC42)O3)cc1.
What is the InChIKey of (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The InChIKey is OHVLDHYNHYODMR-CVSAEHQPSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-4-6-11(7-5-10)15-12-8-9-13(2,17-15)16-14(12,3)18-19-15/h4-7,12H,8-9H2,1-3H3/t12?,13?,14-,15+/m1/s1.
What are the key properties of (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
(3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane has a molecular weight of 262.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1,3-dimethyl-6-(4-methylphenyl)-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane is sourced from PubChem (CID 71455182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).