(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one

C55H66O6 — CID 11181982

IUPAC(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C55H66O6/c1-57-51-37-39-52(40-38-51)59-45-54(44-58-43-46-28-18-14-19-29-46)42-47(53(56)61-54)30-20-12-10-8-6-4-2-3-5-7-9-11-13-27-41-60-55(48-31-21-15-22-32-48,49-33-23-16-24-34-49)50-35-25-17-26-36-50/h14-19,21-26,28-40H,2-13,20,27,41-45H2,1H3/b47-30-
InChIKeyQREWYUXSNCNQNZ-AQYQVBIESA-N
MW823.13 g/mol
LogP13.37
Rot. Bonds28

About (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one

(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one (PubChem CID 11181982) has the molecular formula C55H66O6 and a molecular weight of 823.13 g/mol. Its IUPAC name is (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
PubChem CID11181982
Molecular FormulaC55H66O6
Molecular Weight823.13 g/mol
Exact Mass822.49
IUPAC Name(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C55H66O6/c1-57-51-37-39-52(40-38-51)59-45-54(44-58-43-46-28-18-14-19-29-46)42-47(53(56)61-54)30-20-12-10-8-6-4-2-3-5-7-9-11-13-27-41-60-55(48-31-21-15-22-32-48,49-33-23-16-24-34-49)50-35-25-17-26-36-50/h14-19,21-26,28-40H,2-13,20,27,41-45H2,1H3/b47-30-
InChIKeyQREWYUXSNCNQNZ-AQYQVBIESA-N
XLogP13.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.13
LogP ≤ 513.37
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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Related Compounds

(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
(3Z,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 102071497
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 11250643
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10743416
5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one
CID 11518584
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one?
The IUPAC name of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one (CID 11181982) is (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one?
The canonical SMILES for (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one is COc1ccc(OCC2(COCc3ccccc3)C/C(=C/CCCCCCCCCCCCCCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one?
The InChIKey is QREWYUXSNCNQNZ-AQYQVBIESA-N. The full InChI is InChI=1S/C55H66O6/c1-57-51-37-39-52(40-38-51)59-45-54(44-58-43-46-28-18-14-19-29-46)42-47(53(56)61-54)30-20-12-10-8-6-4-2-3-5-7-9-11-13-27-41-60-55(48-31-21-15-22-32-48,49-33-23-16-24-34-49)50-35-25-17-26-36-50/h14-19,21-26,28-40H,2-13,20,27,41-45H2,1H3/b47-30-.
What are the key properties of (3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one?
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one has a molecular weight of 823.13 g/mol, XLogP of 13.37, 28 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-(16-trityloxyhexadecylidene)oxolan-2-one is sourced from PubChem (CID 11181982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).