(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one

C20H33O6P — CID 134863694

IUPAC(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)[C@@H](C)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C20H33O6P/c1-5-25-27(23,26-6-2)17(4)20(22)16(3)19(21)13-10-14-24-15-18-11-8-7-9-12-18/h7-9,11-12,16-17,19,21H,5-6,10,13-15H2,1-4H3/t16-,17?,19+/m0/s1
InChIKeyZKYXJUAUYWVLRV-LVLJQFTKSA-N
MW400.45 g/mol
LogP4.20
Rot. Bonds14

About (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one

(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one (PubChem CID 134863694) has the molecular formula C20H33O6P and a molecular weight of 400.45 g/mol. Its IUPAC name is (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one.

Molecular Properties

Compound Name(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
PubChem CID134863694
Molecular FormulaC20H33O6P
Molecular Weight400.45 g/mol
Exact Mass400.20
IUPAC Name(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)[C@@H](C)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C20H33O6P/c1-5-25-27(23,26-6-2)17(4)20(22)16(3)19(21)13-10-14-24-15-18-11-8-7-9-12-18/h7-9,11-12,16-17,19,21H,5-6,10,13-15H2,1-4H3/t16-,17?,19+/m0/s1
InChIKeyZKYXJUAUYWVLRV-LVLJQFTKSA-N
XLogP4.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2-hydroxy-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217132
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
acetic acid;butoxymethylbenzene
CID 139463153
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one?
The IUPAC name of (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one (CID 134863694) is (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one.
What is the SMILES notation for (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one?
The canonical SMILES for (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one is CCOP(=O)(OCC)C(C)C(=O)[C@@H](C)[C@H](O)CCCOCc1ccccc1.
What is the InChIKey of (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one?
The InChIKey is ZKYXJUAUYWVLRV-LVLJQFTKSA-N. The full InChI is InChI=1S/C20H33O6P/c1-5-25-27(23,26-6-2)17(4)20(22)16(3)19(21)13-10-14-24-15-18-11-8-7-9-12-18/h7-9,11-12,16-17,19,21H,5-6,10,13-15H2,1-4H3/t16-,17?,19+/m0/s1.
What are the key properties of (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one?
(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one has a molecular weight of 400.45 g/mol, XLogP of 4.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one is sourced from PubChem (CID 134863694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).