butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate

C16H21ClO3 — CID 102148590

IUPACbutyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C16H21ClO3/c1-2-3-9-19-16(18)15-11-13(17)10-14(20-15)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKeyOATKAYAURWCBOP-SOUVJXGZSA-N
MW296.79 g/mol
LogP3.86
Rot. Bonds5

About butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate

butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate (PubChem CID 102148590) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate
PubChem CID102148590
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Namebutyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C16H21ClO3/c1-2-3-9-19-16(18)15-11-13(17)10-14(20-15)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKeyOATKAYAURWCBOP-SOUVJXGZSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
2-butyl-4-chloro-6-phenyloxane
CID 101188329
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
ethyl (5R)-3-oxo-5-phenyloxolane-2-carboxylate
CID 15310447
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
4-phenyloxetane-2-carboxylic acid
CID 20744932

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate?
The IUPAC name of butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate (CID 102148590) is butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate.
What is the SMILES notation for butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate?
The canonical SMILES for butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate is CCCCOC(=O)[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1.
What is the InChIKey of butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate?
The InChIKey is OATKAYAURWCBOP-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-2-3-9-19-16(18)15-11-13(17)10-14(20-15)12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate?
butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate has a molecular weight of 296.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate is sourced from PubChem (CID 102148590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).