methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate

C42H60O5 — CID 70521222

IUPACmethyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)OC
InChIInChI=1S/C42H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-45-35-40(47-41(43)44-2)36-46-42(37-28-21-18-22-29-37,38-30-23-19-24-31-38)39-32-25-20-26-33-39/h18-26,28-33,40H,3-17,27,34-36H2,1-2H3
InChIKeyOWHADMSJJAFEIQ-UHFFFAOYSA-N
MW644.94 g/mol
LogP11.42
Rot. Bonds26

About methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate

methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate (PubChem CID 70521222) has the molecular formula C42H60O5 and a molecular weight of 644.94 g/mol. Its IUPAC name is methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate.

Molecular Properties

Compound Namemethyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
PubChem CID70521222
Molecular FormulaC42H60O5
Molecular Weight644.94 g/mol
Exact Mass644.44
IUPAC Namemethyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)OC
InChIInChI=1S/C42H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-45-35-40(47-41(43)44-2)36-46-42(37-28-21-18-22-29-37,38-30-23-19-24-31-38)39-32-25-20-26-33-39/h18-26,28-33,40H,3-17,27,34-36H2,1-2H3
InChIKeyOWHADMSJJAFEIQ-UHFFFAOYSA-N
XLogP11.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 511.42
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

[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
(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
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758

Frequently Asked Questions

What is the IUPAC name of methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate?
The IUPAC name of methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate (CID 70521222) is methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate.
What is the SMILES notation for methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate?
The canonical SMILES for methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate is CCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)OC.
What is the InChIKey of methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate?
The InChIKey is OWHADMSJJAFEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-45-35-40(47-41(43)44-2)36-46-42(37-28-21-18-22-29-37,38-30-23-19-24-31-38)39-32-25-20-26-33-39/h18-26,28-33,40H,3-17,27,34-36H2,1-2H3.
What are the key properties of methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate?
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate has a molecular weight of 644.94 g/mol, XLogP of 11.42, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate is sourced from PubChem (CID 70521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).