(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one

C59H74O6 — CID 11764436

IUPAC(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C59H74O6/c1-61-55-41-43-56(44-42-55)63-49-58(48-62-47-50-32-22-18-23-33-50)46-51(57(60)65-58)34-24-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-31-45-64-59(52-35-25-19-26-36-52,53-37-27-20-28-38-53)54-39-29-21-30-40-54/h18-23,25-30,32-44H,2-17,24,31,45-49H2,1H3/b51-34-
InChIKeyQKZNQEAMOSQPHB-QIESTHSTSA-N
MW879.24 g/mol
LogP14.93
Rot. Bonds32

About (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one

(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one (PubChem CID 11764436) has the molecular formula C59H74O6 and a molecular weight of 879.24 g/mol. Its IUPAC name is (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
PubChem CID11764436
Molecular FormulaC59H74O6
Molecular Weight879.24 g/mol
Exact Mass878.55
IUPAC Name(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C59H74O6/c1-61-55-41-43-56(44-42-55)63-49-58(48-62-47-50-32-22-18-23-33-50)46-51(57(60)65-58)34-24-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-31-45-64-59(52-35-25-19-26-36-52,53-37-27-20-28-38-53)54-39-29-21-30-40-54/h18-23,25-30,32-44H,2-17,24,31,45-49H2,1H3/b51-34-
InChIKeyQKZNQEAMOSQPHB-QIESTHSTSA-N
XLogP14.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.24
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one?
The IUPAC name of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one (CID 11764436) is (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one?
The canonical SMILES for (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one is COc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one?
The InChIKey is QKZNQEAMOSQPHB-QIESTHSTSA-N. The full InChI is InChI=1S/C59H74O6/c1-61-55-41-43-56(44-42-55)63-49-58(48-62-47-50-32-22-18-23-33-50)46-51(57(60)65-58)34-24-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-31-45-64-59(52-35-25-19-26-36-52,53-37-27-20-28-38-53)54-39-29-21-30-40-54/h18-23,25-30,32-44H,2-17,24,31,45-49H2,1H3/b51-34-.
What are the key properties of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one?
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one has a molecular weight of 879.24 g/mol, XLogP of 14.93, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one is sourced from PubChem (CID 11764436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).