dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite

C24H33O9P — CID 146479560

IUPACdibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
SMILESOCC1OC(OCCCCOP(OCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C24H33O9P/c25-15-20-21(26)22(27)23(28)24(33-20)29-13-7-8-14-30-34(31-16-18-9-3-1-4-10-18)32-17-19-11-5-2-6-12-19/h1-6,9-12,20-28H,7-8,13-17H2
InChIKeyZJEXOEMPZNKSQG-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.26
Rot. Bonds14

About dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite

dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite (PubChem CID 146479560) has the molecular formula C24H33O9P and a molecular weight of 496.49 g/mol. Its IUPAC name is dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite.

Molecular Properties

Compound Namedibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
PubChem CID146479560
Molecular FormulaC24H33O9P
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Namedibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
SMILESOCC1OC(OCCCCOP(OCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C24H33O9P/c25-15-20-21(26)22(27)23(28)24(33-20)29-13-7-8-14-30-34(31-16-18-9-3-1-4-10-18)32-17-19-11-5-2-6-12-19/h1-6,9-12,20-28H,7-8,13-17H2
InChIKeyZJEXOEMPZNKSQG-UHFFFAOYSA-N
XLogP2.26
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537800
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174183671
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3S,4S,5R,6S)-4-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,5-diol
CID 93088189
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite?
The IUPAC name of dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite (CID 146479560) is dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite.
What is the SMILES notation for dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite?
The canonical SMILES for dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite is OCC1OC(OCCCCOP(OCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O.
What is the InChIKey of dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite?
The InChIKey is ZJEXOEMPZNKSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O9P/c25-15-20-21(26)22(27)23(28)24(33-20)29-13-7-8-14-30-34(31-16-18-9-3-1-4-10-18)32-17-19-11-5-2-6-12-19/h1-6,9-12,20-28H,7-8,13-17H2.
What are the key properties of dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite?
dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite has a molecular weight of 496.49 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite is sourced from PubChem (CID 146479560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).