[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate

C19H19ClO3 — CID 102148599

IUPAC[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C19H19ClO3/c20-16-11-17(13-22-19(21)15-9-5-2-6-10-15)23-18(12-16)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m1/s1
InChIKeyJPBJAQHBQJNBAN-KURKYZTESA-N
MW330.81 g/mol
LogP4.37
Rot. Bonds4

About [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate

[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate (PubChem CID 102148599) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
PubChem CID102148599
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C19H19ClO3/c20-16-11-17(13-22-19(21)15-9-5-2-6-10-15)23-18(12-16)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m1/s1
InChIKeyJPBJAQHBQJNBAN-KURKYZTESA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
(2-methyl-3-phenyl-1,2-oxazolidin-5-yl)methyl benzoate
CID 3660797
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate (CID 102148599) is [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1)c1ccccc1.
What is the InChIKey of [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate?
The InChIKey is JPBJAQHBQJNBAN-KURKYZTESA-N. The full InChI is InChI=1S/C19H19ClO3/c20-16-11-17(13-22-19(21)15-9-5-2-6-10-15)23-18(12-16)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m1/s1.
What are the key properties of [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate?
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate has a molecular weight of 330.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 102148599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).