(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane

C44H64O5 — CID 54497199

IUPAC(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OC)[C@@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47-41-40(49-43(46-3)42(41)45-2)36-48-44(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34,40-43H,4-18,28,35-36H2,1-3H3/t40-,41+,42-,43+/m1/s1
InChIKeyXZXYOUDRTSDZSO-BWQHEFHFSA-N
MW672.99 g/mol
LogP11.03
Rot. Bonds26

About (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane

(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane (PubChem CID 54497199) has the molecular formula C44H64O5 and a molecular weight of 672.99 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
PubChem CID54497199
Molecular FormulaC44H64O5
Molecular Weight672.99 g/mol
Exact Mass672.48
IUPAC Name(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OC)[C@@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47-41-40(49-43(46-3)42(41)45-2)36-48-44(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34,40-43H,4-18,28,35-36H2,1-3H3/t40-,41+,42-,43+/m1/s1
InChIKeyXZXYOUDRTSDZSO-BWQHEFHFSA-N
XLogP11.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 511.03
H-Bond Donors ≤ 50
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

(2R,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 13336188
3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
CID 171123112
(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
CID 164788382
(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
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
(2S,3S,5R,6S)-2-methoxy-3,5-dimethyl-6-(trityloxymethyl)oxane
CID 134878021
(2S,3R,4S,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxy-6-(trityloxymethyl)oxane
CID 15947732

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane?
The IUPAC name of (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane (CID 54497199) is (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane.
What is the SMILES notation for (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane?
The canonical SMILES for (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane is CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OC)[C@@H](OC)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane?
The InChIKey is XZXYOUDRTSDZSO-BWQHEFHFSA-N. The full InChI is InChI=1S/C44H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47-41-40(49-43(46-3)42(41)45-2)36-48-44(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34,40-43H,4-18,28,35-36H2,1-3H3/t40-,41+,42-,43+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane?
(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane has a molecular weight of 672.99 g/mol, XLogP of 11.03, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane is sourced from PubChem (CID 54497199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).