3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol

C40H56O5 — CID 171123112

IUPAC3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
SMILESCCCCCCCCOC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCCCCCCCC
InChIInChI=1S/C40H56O5/c1-3-5-7-9-11-22-30-42-37-36(45-39(41)38(37)43-31-23-12-10-8-6-4-2)32-44-40(33-24-16-13-17-25-33,34-26-18-14-19-27-34)35-28-20-15-21-29-35/h13-21,24-29,36-39,41H,3-12,22-23,30-32H2,1-2H3
InChIKeyMLJUIMRJSKCUOG-UHFFFAOYSA-N
MW616.88 g/mol
LogP9.20
Rot. Bonds22

About 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol

3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol (PubChem CID 171123112) has the molecular formula C40H56O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
PubChem CID171123112
Molecular FormulaC40H56O5
Molecular Weight616.88 g/mol
Exact Mass616.41
IUPAC Name3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
SMILESCCCCCCCCOC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCCCCCCCC
InChIInChI=1S/C40H56O5/c1-3-5-7-9-11-22-30-42-37-36(45-39(41)38(37)43-31-23-12-10-8-6-4-2)32-44-40(33-24-16-13-17-25-33,34-26-18-14-19-27-34)35-28-20-15-21-29-35/h13-21,24-29,36-39,41H,3-12,22-23,30-32H2,1-2H3
InChIKeyMLJUIMRJSKCUOG-UHFFFAOYSA-N
XLogP9.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 54497199
(2R,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 13336188
(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
CID 164788382
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-yl]oxyoctan-1-ol
CID 71814240
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol?
The IUPAC name of 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol (CID 171123112) is 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol.
What is the SMILES notation for 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol?
The canonical SMILES for 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol is CCCCCCCCOC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCCCCCCCC.
What is the InChIKey of 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol?
The InChIKey is MLJUIMRJSKCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O5/c1-3-5-7-9-11-22-30-42-37-36(45-39(41)38(37)43-31-23-12-10-8-6-4-2)32-44-40(33-24-16-13-17-25-33,34-26-18-14-19-27-34)35-28-20-15-21-29-35/h13-21,24-29,36-39,41H,3-12,22-23,30-32H2,1-2H3.
What are the key properties of 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol?
3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol has a molecular weight of 616.88 g/mol, XLogP of 9.20, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol is sourced from PubChem (CID 171123112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).