diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate

C24H35O9P — CID 70348497

IUPACdiethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate
SMILESCCOP(=O)(OCC)OC[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C24H35O9P/c1-3-31-34(28,32-4-2)33-18-22(27)24(30-17-20-13-9-6-10-14-20)23(21(26)15-25)29-16-19-11-7-5-8-12-19/h5-14,21-27H,3-4,15-18H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyQCDKTHJZEXPPHD-UEQSERJNSA-N
MW498.51 g/mol
LogP3.07
Rot. Bonds17

About diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate

diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate (PubChem CID 70348497) has the molecular formula C24H35O9P and a molecular weight of 498.51 g/mol. Its IUPAC name is diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate.

Molecular Properties

Compound Namediethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate
PubChem CID70348497
Molecular FormulaC24H35O9P
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Namediethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate
SMILESCCOP(=O)(OCC)OC[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C24H35O9P/c1-3-31-34(28,32-4-2)33-18-22(27)24(30-17-20-13-9-6-10-14-20)23(21(26)15-25)29-16-19-11-7-5-8-12-19/h5-14,21-27H,3-4,15-18H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyQCDKTHJZEXPPHD-UEQSERJNSA-N
XLogP3.07
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
CID 87496085
dibenzyl (2-hydroxy-3-phenylmethoxypropyl) phosphate
CID 11487549
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol
CID 69403057

Frequently Asked Questions

What is the IUPAC name of diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate?
The IUPAC name of diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate (CID 70348497) is diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate.
What is the SMILES notation for diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate?
The canonical SMILES for diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate is CCOP(=O)(OCC)OC[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO.
What is the InChIKey of diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate?
The InChIKey is QCDKTHJZEXPPHD-UEQSERJNSA-N. The full InChI is InChI=1S/C24H35O9P/c1-3-31-34(28,32-4-2)33-18-22(27)24(30-17-20-13-9-6-10-14-20)23(21(26)15-25)29-16-19-11-7-5-8-12-19/h5-14,21-27H,3-4,15-18H2,1-2H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate?
diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate has a molecular weight of 498.51 g/mol, XLogP of 3.07, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate is sourced from PubChem (CID 70348497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).