(1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane

C12H14O3 — CID 100945529

IUPAC(1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOc1ccccc1[C@H]1C[C@H]2O[C@H]2CO1
InChIInChI=1S/C12H14O3/c1-13-9-5-3-2-4-8(9)10-6-11-12(15-11)7-14-10/h2-5,10-12H,6-7H2,1H3/t10-,11-,12+/m1/s1
InChIKeyXOGLBGPZKGSGMB-UTUOFQBUSA-N
MW206.24 g/mol
LogP1.92
Rot. Bonds2

About (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane

(1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 100945529) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID100945529
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOc1ccccc1[C@H]1C[C@H]2O[C@H]2CO1
InChIInChI=1S/C12H14O3/c1-13-9-5-3-2-4-8(9)10-6-11-12(15-11)7-14-10/h2-5,10-12H,6-7H2,1H3/t10-,11-,12+/m1/s1
InChIKeyXOGLBGPZKGSGMB-UTUOFQBUSA-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

(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 100945526
(2R,4R)-4-(chloromethyl)-2-(2-methoxyphenyl)-1,3-dioxolane
CID 36690087
2-cyclopropyl-6-(2-methoxyphenyl)morpholine
CID 63297411
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
1-[(3S,5S)-5-(2-methoxyphenyl)-3-methyl-1,2-oxazolidin-2-yl]ethanone
CID 177490674
4-[(2S)-butan-2-yl]-2-(2-methoxyphenyl)-1,3-dioxolane
CID 71122177
2-(2-methoxyphenyl)-5-methyl-5-phenylmorpholine
CID 105058747
2-(2-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114712012
cis-(1R,2R)-2-(2-methoxyphenyl)cyclopropan-1-amine
CID 39235873
(5S)-5-(2-methoxyphenyl)oxolan-2-one
CID 10750262

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane (CID 100945529) is (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane is COc1ccccc1[C@H]1C[C@H]2O[C@H]2CO1.
What is the InChIKey of (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is XOGLBGPZKGSGMB-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H14O3/c1-13-9-5-3-2-4-8(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 (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane?
(1S,4R,6R)-4-(2-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 (1S,4R,6R)-4-(2-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 100945529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).