(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol

C70H109NO7 — CID 164953739

IUPAC(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.[C-]#[N+]c1c(C)cc(O[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1OC
InChIInChI=1S/C40H58O3.C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-25-28(24-32)35-27-22-26(2)30(31-3)29(23-27)33-4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;22-23,28,32H,5-21,24-25H2,1-2,4H3/t39-;28-/m10/s1
InChIKeyAWOSJLFMOXZRJK-XCOVGBBSSA-N
MW1076.64 g/mol
LogP19.21
Rot. Bonds48

About (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol

(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol (PubChem CID 164953739) has the molecular formula C70H109NO7 and a molecular weight of 1076.64 g/mol. Its IUPAC name is (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol
PubChem CID164953739
Molecular FormulaC70H109NO7
Molecular Weight1076.64 g/mol
Exact Mass1075.82
IUPAC Name(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.[C-]#[N+]c1c(C)cc(O[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1OC
InChIInChI=1S/C40H58O3.C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-25-28(24-32)35-27-22-26(2)30(31-3)29(23-27)33-4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;22-23,28,32H,5-21,24-25H2,1-2,4H3/t39-;28-/m10/s1
InChIKeyAWOSJLFMOXZRJK-XCOVGBBSSA-N
XLogP19.21
TPSA90.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.64
LogP ≤ 519.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol?
The IUPAC name of (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol (CID 164953739) is (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol.
What is the SMILES notation for (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol?
The canonical SMILES for (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol is CCCCCCCCCCCCCCCCCCOC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.[C-]#[N+]c1c(C)cc(O[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1OC.
What is the InChIKey of (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol?
The InChIKey is AWOSJLFMOXZRJK-XCOVGBBSSA-N. The full InChI is InChI=1S/C40H58O3.C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-25-28(24-32)35-27-22-26(2)30(31-3)29(23-27)33-4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;22-23,28,32H,5-21,24-25H2,1-2,4H3/t39-;28-/m10/s1.
What are the key properties of (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol?
(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol has a molecular weight of 1076.64 g/mol, XLogP of 19.21, 48 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol is sourced from PubChem (CID 164953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).