(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol

C14H21ClO2 — CID 134934585

IUPAC(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
SMILESCC(C)(C)[C@@H](Cl)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C14H21ClO2/c1-14(2,3)13(15)12(16)10-17-9-11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyVVIPYVGTDNPOQB-STQMWFEESA-N
MW256.77 g/mol
LogP3.22
Rot. Bonds5

About (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol

(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol (PubChem CID 134934585) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
PubChem CID134934585
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
SMILESCC(C)(C)[C@@H](Cl)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C14H21ClO2/c1-14(2,3)13(15)12(16)10-17-9-11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyVVIPYVGTDNPOQB-STQMWFEESA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol
CID 10085190
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2S,3R)-2-methoxy-4,4-dimethyl-1-phenylmethoxypentan-3-ol
CID 10467398
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol?
The IUPAC name of (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol (CID 134934585) is (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol.
What is the SMILES notation for (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol?
The canonical SMILES for (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol is CC(C)(C)[C@@H](Cl)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol?
The InChIKey is VVIPYVGTDNPOQB-STQMWFEESA-N. The full InChI is InChI=1S/C14H21ClO2/c1-14(2,3)13(15)12(16)10-17-9-11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol?
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol has a molecular weight of 256.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol is sourced from PubChem (CID 134934585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).