(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane

C12H14O2 — CID 10774046

IUPAC(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC1(c2ccccc2)C[C@H]2O[C@H]2CO1
InChIInChI=1S/C12H14O2/c1-12(9-5-3-2-4-6-9)7-10-11(14-10)8-13-12/h2-6,10-11H,7-8H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNJQODDMALVQCEE-UBNQGINQSA-N
MW190.24 g/mol
LogP2.09
Rot. Bonds1

About (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane

(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 10774046) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID10774046
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC1(c2ccccc2)C[C@H]2O[C@H]2CO1
InChIInChI=1S/C12H14O2/c1-12(9-5-3-2-4-6-9)7-10-11(14-10)8-13-12/h2-6,10-11H,7-8H2,1H3/t10-,11+,12?/m1/s1
InChIKeyNJQODDMALVQCEE-UBNQGINQSA-N
XLogP2.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane (CID 10774046) is (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane is CC1(c2ccccc2)C[C@H]2O[C@H]2CO1.
What is the InChIKey of (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is NJQODDMALVQCEE-UBNQGINQSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(9-5-3-2-4-6-9)7-10-11(14-10)8-13-12/h2-6,10-11H,7-8H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane?
(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 190.24 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10774046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).