1-hexadecoxy-1-trityloxypropan-2-ol

C38H54O3 — CID 68804814

IUPAC1-hexadecoxy-1-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)O
InChIInChI=1S/C38H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40-37(33(2)39)41-38(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,33,37,39H,3-15,25,32H2,1-2H3
InChIKeyYLAXQBVSFXRWHZ-UHFFFAOYSA-N
MW558.85 g/mol
LogP10.20
Rot. Bonds22

About 1-hexadecoxy-1-trityloxypropan-2-ol

1-hexadecoxy-1-trityloxypropan-2-ol (PubChem CID 68804814) has the molecular formula C38H54O3 and a molecular weight of 558.85 g/mol. Its IUPAC name is 1-hexadecoxy-1-trityloxypropan-2-ol.

Molecular Properties

Compound Name1-hexadecoxy-1-trityloxypropan-2-ol
PubChem CID68804814
Molecular FormulaC38H54O3
Molecular Weight558.85 g/mol
Exact Mass558.41
IUPAC Name1-hexadecoxy-1-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)O
InChIInChI=1S/C38H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40-37(33(2)39)41-38(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,33,37,39H,3-15,25,32H2,1-2H3
InChIKeyYLAXQBVSFXRWHZ-UHFFFAOYSA-N
XLogP10.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
1-trityloxytetradecan-3-ol
CID 71342983
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
[diphenyl-[(2R,3R,4R,5R)-2,3,4,5-tetrabutoxy-6-trityloxyhexoxy]methyl]benzene
CID 90296827

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-1-trityloxypropan-2-ol?
The IUPAC name of 1-hexadecoxy-1-trityloxypropan-2-ol (CID 68804814) is 1-hexadecoxy-1-trityloxypropan-2-ol.
What is the SMILES notation for 1-hexadecoxy-1-trityloxypropan-2-ol?
The canonical SMILES for 1-hexadecoxy-1-trityloxypropan-2-ol is CCCCCCCCCCCCCCCCOC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)O.
What is the InChIKey of 1-hexadecoxy-1-trityloxypropan-2-ol?
The InChIKey is YLAXQBVSFXRWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40-37(33(2)39)41-38(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,33,37,39H,3-15,25,32H2,1-2H3.
What are the key properties of 1-hexadecoxy-1-trityloxypropan-2-ol?
1-hexadecoxy-1-trityloxypropan-2-ol has a molecular weight of 558.85 g/mol, XLogP of 10.20, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-1-trityloxypropan-2-ol is sourced from PubChem (CID 68804814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).