(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate

C66H72N2O16S2 — CID 91521914

IUPAC(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate
SMILESCCC(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1CCOC1=O)c1ccc(S(=O)(=O)O/N=C(C(=N/OS(=O)(=O)c2ccc(C(CC)CC(C)(CC(C)c3ccc(O)cc3)C(=O)OC3CCOC3=O)cc2)\c2ccccc2)/c2ccccc2)cc1
InChIInChI=1S/C66H72N2O16S2/c1-7-45(41-65(5,63(73)81-57-35-37-79-61(57)71)39-43(3)47-19-27-53(69)28-20-47)49-23-31-55(32-24-49)85(75,76)83-67-59(51-15-11-9-12-16-51)60(52-17-13-10-14-18-52)68-84-86(77,78)56-33-25-50(26-34-56)46(8-2)42-66(6,64(74)82-58-36-38-80-62(58)72)40-44(4)48-21-29-54(70)30-22-48/h9-34,43-46,57-58,69-70H,7-8,35-42H2,1-6H3/b67-59-,68-60-
InChIKeyQJBBXWMUCAKXCE-XMZXHXPXSA-N
MW1213.43 g/mol
LogP11.90
Rot. Bonds27

About (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate

(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate (PubChem CID 91521914) has the molecular formula C66H72N2O16S2 and a molecular weight of 1213.43 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate
PubChem CID91521914
Molecular FormulaC66H72N2O16S2
Molecular Weight1213.43 g/mol
Exact Mass1212.43
IUPAC Name(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate
SMILESCCC(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1CCOC1=O)c1ccc(S(=O)(=O)O/N=C(C(=N/OS(=O)(=O)c2ccc(C(CC)CC(C)(CC(C)c3ccc(O)cc3)C(=O)OC3CCOC3=O)cc2)\c2ccccc2)/c2ccccc2)cc1
InChIInChI=1S/C66H72N2O16S2/c1-7-45(41-65(5,63(73)81-57-35-37-79-61(57)71)39-43(3)47-19-27-53(69)28-20-47)49-23-31-55(32-24-49)85(75,76)83-67-59(51-15-11-9-12-16-51)60(52-17-13-10-14-18-52)68-84-86(77,78)56-33-25-50(26-34-56)46(8-2)42-66(6,64(74)82-58-36-38-80-62(58)72)40-44(4)48-21-29-54(70)30-22-48/h9-34,43-46,57-58,69-70H,7-8,35-42H2,1-6H3/b67-59-,68-60-
InChIKeyQJBBXWMUCAKXCE-XMZXHXPXSA-N
XLogP11.90
TPSA257.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.43
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate?
The IUPAC name of (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate (CID 91521914) is (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate is CCC(CC(C)(CC(C)c1ccc(O)cc1)C(=O)OC1CCOC1=O)c1ccc(S(=O)(=O)O/N=C(C(=N/OS(=O)(=O)c2ccc(C(CC)CC(C)(CC(C)c3ccc(O)cc3)C(=O)OC3CCOC3=O)cc2)\c2ccccc2)/c2ccccc2)cc1.
What is the InChIKey of (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate?
The InChIKey is QJBBXWMUCAKXCE-XMZXHXPXSA-N. The full InChI is InChI=1S/C66H72N2O16S2/c1-7-45(41-65(5,63(73)81-57-35-37-79-61(57)71)39-43(3)47-19-27-53(69)28-20-47)49-23-31-55(32-24-49)85(75,76)83-67-59(51-15-11-9-12-16-51)60(52-17-13-10-14-18-52)68-84-86(77,78)56-33-25-50(26-34-56)46(8-2)42-66(6,64(74)82-58-36-38-80-62(58)72)40-44(4)48-21-29-54(70)30-22-48/h9-34,43-46,57-58,69-70H,7-8,35-42H2,1-6H3/b67-59-,68-60-.
What are the key properties of (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate?
(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate has a molecular weight of 1213.43 g/mol, XLogP of 11.90, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate is sourced from PubChem (CID 91521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).