(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one

C23H30O4 — CID 102223085

IUPAC(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one
SMILESC[C@H](OCc1ccccc1)C(=O)[C@@H](C)[C@@](C)(O)CCOCc1ccccc1
InChIInChI=1S/C23H30O4/c1-18(22(24)19(2)27-17-21-12-8-5-9-13-21)23(3,25)14-15-26-16-20-10-6-4-7-11-20/h4-13,18-19,25H,14-17H2,1-3H3/t18-,19+,23+/m1/s1
InChIKeyXTZUALLZERBSIT-MSYCTHLASA-N
MW370.49 g/mol
LogP4.15
Rot. Bonds11

About (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one

(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one (PubChem CID 102223085) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one
PubChem CID102223085
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one
SMILESC[C@H](OCc1ccccc1)C(=O)[C@@H](C)[C@@](C)(O)CCOCc1ccccc1
InChIInChI=1S/C23H30O4/c1-18(22(24)19(2)27-17-21-12-8-5-9-13-21)23(3,25)14-15-26-16-20-10-6-4-7-11-20/h4-13,18-19,25H,14-17H2,1-3H3/t18-,19+,23+/m1/s1
InChIKeyXTZUALLZERBSIT-MSYCTHLASA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one
CID 102223089
(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
CID 101232046
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
CID 67216614
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
2-(2-phenylmethoxyethoxy)propyl N-tert-butylcarbamate
CID 90840160
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
(E,6R)-2,6-dimethyl-8-phenylmethoxyoct-2-ene-1,6-diol
CID 11219680
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
phenyl 2-phenylmethoxypropanoate
CID 15731819

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one?
The IUPAC name of (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one (CID 102223085) is (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one.
What is the SMILES notation for (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one?
The canonical SMILES for (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one is C[C@H](OCc1ccccc1)C(=O)[C@@H](C)[C@@](C)(O)CCOCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one?
The InChIKey is XTZUALLZERBSIT-MSYCTHLASA-N. The full InChI is InChI=1S/C23H30O4/c1-18(22(24)19(2)27-17-21-12-8-5-9-13-21)23(3,25)14-15-26-16-20-10-6-4-7-11-20/h4-13,18-19,25H,14-17H2,1-3H3/t18-,19+,23+/m1/s1.
What are the key properties of (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one?
(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one has a molecular weight of 370.49 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one is sourced from PubChem (CID 102223085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).