propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate

C16H23ClO4 — CID 89272962

IUPACpropan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate
SMILESCC(C)OC(=O)C[C@@H](CC(O)CCl)OCc1ccccc1
InChIInChI=1S/C16H23ClO4/c1-12(2)21-16(19)9-15(8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14?,15-/m1/s1
InChIKeyIUXPKUZYEVJPRG-YSSOQSIOSA-N
MW314.81 g/mol
LogP2.90
Rot. Bonds9

About propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate

propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate (PubChem CID 89272962) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate
PubChem CID89272962
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Namepropan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate
SMILESCC(C)OC(=O)C[C@@H](CC(O)CCl)OCc1ccccc1
InChIInChI=1S/C16H23ClO4/c1-12(2)21-16(19)9-15(8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14?,15-/m1/s1
InChIKeyIUXPKUZYEVJPRG-YSSOQSIOSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-phenylmethoxypentanedioate
CID 73212048
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1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
3-chloro-2-phenylmethoxypropan-1-ol
CID 13356685
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
propan-2-yl 2-[[chloro(phenylmethoxy)phosphoryl]amino]acetate
CID 145372538
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
benzyl 3-hydroxybutanoate
CID 562226
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate?
The IUPAC name of propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate (CID 89272962) is propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate.
What is the SMILES notation for propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate?
The canonical SMILES for propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate is CC(C)OC(=O)C[C@@H](CC(O)CCl)OCc1ccccc1.
What is the InChIKey of propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate?
The InChIKey is IUXPKUZYEVJPRG-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-12(2)21-16(19)9-15(8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14?,15-/m1/s1.
What are the key properties of propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate?
propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate has a molecular weight of 314.81 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate is sourced from PubChem (CID 89272962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).