(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane

C14H19BrO2 — CID 101258913

IUPAC(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane
SMILESCO[C@H]1O[C@@H](c2ccccc2)CCC[C@]1(C)Br
InChIInChI=1S/C14H19BrO2/c1-14(15)10-6-9-12(17-13(14)16-2)11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyFVUCGQRUISIJBA-RDBSUJKOSA-N
MW299.21 g/mol
LogP4.05
Rot. Bonds2

About (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane

(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane (PubChem CID 101258913) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane.

Molecular Properties

Compound Name(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane
PubChem CID101258913
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane
SMILESCO[C@H]1O[C@@H](c2ccccc2)CCC[C@]1(C)Br
InChIInChI=1S/C14H19BrO2/c1-14(15)10-6-9-12(17-13(14)16-2)11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyFVUCGQRUISIJBA-RDBSUJKOSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane?
The IUPAC name of (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane (CID 101258913) is (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane.
What is the SMILES notation for (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane?
The canonical SMILES for (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane is CO[C@H]1O[C@@H](c2ccccc2)CCC[C@]1(C)Br.
What is the InChIKey of (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane?
The InChIKey is FVUCGQRUISIJBA-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(15)10-6-9-12(17-13(14)16-2)11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane?
(2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane has a molecular weight of 299.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7R)-3-bromo-2-methoxy-3-methyl-7-phenyloxepane is sourced from PubChem (CID 101258913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).