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

C12H14O3 — CID 100945526

IUPAC(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOc1cccc([C@H]2C[C@@H]3O[C@@H]3CO2)c1
InChIInChI=1S/C12H14O3/c1-13-9-4-2-3-8(5-9)10-6-11-12(15-11)7-14-10/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyZTLBDXDZEWYVBK-GRYCIOLGSA-N
MW206.24 g/mol
LogP1.92
Rot. Bonds2

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

(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 100945526) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID100945526
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOc1cccc([C@H]2C[C@@H]3O[C@@H]3CO2)c1
InChIInChI=1S/C12H14O3/c1-13-9-4-2-3-8(5-9)10-6-11-12(15-11)7-14-10/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyZTLBDXDZEWYVBK-GRYCIOLGSA-N
XLogP1.92
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-methoxyphenyl)oxetane
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CID 89178874
2-(3-methoxyphenyl)-5-propan-2-yl-1,3-dioxane
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1-cyclopropyl-3-methoxybenzene;methane
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7-methoxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714356
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CID 117194142

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane (CID 100945526) is (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane is COc1cccc([C@H]2C[C@@H]3O[C@@H]3CO2)c1.
What is the InChIKey of (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is ZTLBDXDZEWYVBK-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H14O3/c1-13-9-4-2-3-8(5-9)10-6-11-12(15-11)7-14-10/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 206.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 100945526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).