4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid

C29H32O8 — CID 146231174

IUPAC4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C29H32O8/c30-24(31)17-10-18-35-28-27(34)26(33)25(32)23(37-28)19-36-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,32-34H,10,17-19H2,(H,30,31)
InChIKeyAXMLGGAPRKFLEG-UHFFFAOYSA-N
MW508.57 g/mol
LogP2.68
Rot. Bonds11

About 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid

4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 146231174) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid
PubChem CID146231174
Molecular FormulaC29H32O8
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Name4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C29H32O8/c30-24(31)17-10-18-35-28-27(34)26(33)25(32)23(37-28)19-36-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,32-34H,10,17-19H2,(H,30,31)
InChIKeyAXMLGGAPRKFLEG-UHFFFAOYSA-N
XLogP2.68
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171126524
(2R,3R,4S,5R,6R)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 21139713
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
CID 164788382
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
(2R,3S,4S,5R,6S)-2-[[diphenyl-(4-sulfanylphenyl)methoxy]methyl]-6-methoxyoxane-3,4,5-triol
CID 102353072
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273

Frequently Asked Questions

What is the IUPAC name of 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid?
The IUPAC name of 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid (CID 146231174) is 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid is O=C(O)CCCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid?
The InChIKey is AXMLGGAPRKFLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O8/c30-24(31)17-10-18-35-28-27(34)26(33)25(32)23(37-28)19-36-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,32-34H,10,17-19H2,(H,30,31).
What are the key properties of 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid?
4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid has a molecular weight of 508.57 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 146231174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).