(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

C15H18ClFO4 — CID 70384056

IUPAC(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2Cl)[C@@H]2OC1O[C@H]2CF
InChIInChI=1S/C15H18ClFO4/c1-18-12-6-11(14-13(7-17)20-15(12)21-14)19-8-9-4-2-3-5-10(9)16/h2-5,11-15H,6-8H2,1H3/t11-,12+,13-,14-,15?/m0/s1
InChIKeyCDDYBCVTDHMTAX-UZSCSNNJSA-N
MW316.76 g/mol
LogP2.72
Rot. Bonds5

About (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 70384056) has the molecular formula C15H18ClFO4 and a molecular weight of 316.76 g/mol. Its IUPAC name is (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID70384056
Molecular FormulaC15H18ClFO4
Molecular Weight316.76 g/mol
Exact Mass316.09
IUPAC Name(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2Cl)[C@@H]2OC1O[C@H]2CF
InChIInChI=1S/C15H18ClFO4/c1-18-12-6-11(14-13(7-17)20-15(12)21-14)19-8-9-4-2-3-5-10(9)16/h2-5,11-15H,6-8H2,1H3/t11-,12+,13-,14-,15?/m0/s1
InChIKeyCDDYBCVTDHMTAX-UZSCSNNJSA-N
XLogP2.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (CID 70384056) is (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccccc2Cl)[C@@H]2OC1O[C@H]2CF.
What is the InChIKey of (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is CDDYBCVTDHMTAX-UZSCSNNJSA-N. The full InChI is InChI=1S/C15H18ClFO4/c1-18-12-6-11(14-13(7-17)20-15(12)21-14)19-8-9-4-2-3-5-10(9)16/h2-5,11-15H,6-8H2,1H3/t11-,12+,13-,14-,15?/m0/s1.
What are the key properties of (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 316.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 70384056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).