methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate

C33H37NO6 — CID 135070428

IUPACmethyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate
SMILESCOC(=O)/C=C/CCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C33H37NO6/c1-32(2,3)40-31(37)34(25-35)29(22-14-15-23-30(36)38-4)24-39-33(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,15-21,23,25,29H,14,22,24H2,1-4H3/b23-15+
InChIKeyJSUAKKLTZXNIPM-HZHRSRAPSA-N
MW543.66 g/mol
LogP6.27
Rot. Bonds12

About methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate

methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate (PubChem CID 135070428) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate
PubChem CID135070428
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Namemethyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate
SMILESCOC(=O)/C=C/CCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C33H37NO6/c1-32(2,3)40-31(37)34(25-35)29(22-14-15-23-30(36)38-4)24-39-33(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,15-21,23,25,29H,14,22,24H2,1-4H3/b23-15+
InChIKeyJSUAKKLTZXNIPM-HZHRSRAPSA-N
XLogP6.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate?
The IUPAC name of methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate (CID 135070428) is methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate.
What is the SMILES notation for methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate?
The canonical SMILES for methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate is COC(=O)/C=C/CCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate?
The InChIKey is JSUAKKLTZXNIPM-HZHRSRAPSA-N. The full InChI is InChI=1S/C33H37NO6/c1-32(2,3)40-31(37)34(25-35)29(22-14-15-23-30(36)38-4)24-39-33(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,15-21,23,25,29H,14,22,24H2,1-4H3/b23-15+.
What are the key properties of methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate?
methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate has a molecular weight of 543.66 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-trityloxyhept-2-enoate is sourced from PubChem (CID 135070428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).