2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate

C48H71NO4 — CID 70441139

IUPAC2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
SMILESC=C(COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCCCCCCCCCCCCCCCC)OC(N)=O
InChIInChI=1S/C48H71NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-38-46(53-47(49)50)42(2)41-51-39-30-18-19-31-40-52-48(43-32-23-20-24-33-43,44-34-25-21-26-35-44)45-36-27-22-28-37-45/h20-28,32-37,46H,2-19,29-31,38-41H2,1H3,(H2,49,50)
InChIKeyKSDSGEVKKWNYGH-UHFFFAOYSA-N
MW726.10 g/mol
LogP13.24
Rot. Bonds32

About 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate

2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate (PubChem CID 70441139) has the molecular formula C48H71NO4 and a molecular weight of 726.10 g/mol. Its IUPAC name is 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate.

Molecular Properties

Compound Name2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
PubChem CID70441139
Molecular FormulaC48H71NO4
Molecular Weight726.10 g/mol
Exact Mass725.54
IUPAC Name2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
SMILESC=C(COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCCCCCCCCCCCCCCCC)OC(N)=O
InChIInChI=1S/C48H71NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-38-46(53-47(49)50)42(2)41-51-39-30-18-19-31-40-52-48(43-32-23-20-24-33-43,44-34-25-21-26-35-44)45-36-27-22-28-37-45/h20-28,32-37,46H,2-19,29-31,38-41H2,1H3,(H2,49,50)
InChIKeyKSDSGEVKKWNYGH-UHFFFAOYSA-N
XLogP13.24
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.10
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162
[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
CID 168831330
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
1-trityloxytetradecan-3-ol
CID 71342983
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
4-methoxy-2-[4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]dodecanamide
CID 131736534
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
2-(6-trityloxyhexoxymethyl)but-2-en-1-ol
CID 70439044
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802

Frequently Asked Questions

What is the IUPAC name of 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate?
The IUPAC name of 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate (CID 70441139) is 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate.
What is the SMILES notation for 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate?
The canonical SMILES for 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate is C=C(COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCCCCCCCCCCCCCCCC)OC(N)=O.
What is the InChIKey of 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate?
The InChIKey is KSDSGEVKKWNYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-38-46(53-47(49)50)42(2)41-51-39-30-18-19-31-40-52-48(43-32-23-20-24-33-43,44-34-25-21-26-35-44)45-36-27-22-28-37-45/h20-28,32-37,46H,2-19,29-31,38-41H2,1H3,(H2,49,50).
What are the key properties of 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate?
2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate has a molecular weight of 726.10 g/mol, XLogP of 13.24, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate is sourced from PubChem (CID 70441139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).