2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide

C36H45NO10 — CID 171351714

IUPAC2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c(OC)c1OC
InChIInChI=1S/C36H45NO10/c1-21-7-14-27-22(2)33(44-34-36(27)26(21)17-18-35(3,45-34)46-47-36)37-30(39)20-43-19-23-8-10-24(11-9-23)28(38)15-12-25-13-16-29(40-4)32(42-6)31(25)41-5/h8-13,15-16,21-22,26-27,33-34H,7,14,17-20H2,1-6H3,(H,37,39)/b15-12+/t21-,22-,26+,27+,33+,34-,35-,36-/m1/s1
InChIKeyOZVZNDUNYBHHRT-ZNYJRISHSA-N
MW651.75 g/mol
LogP5.45
Rot. Bonds11

About 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide

2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (PubChem CID 171351714) has the molecular formula C36H45NO10 and a molecular weight of 651.75 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide.

Molecular Properties

Compound Name2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
PubChem CID171351714
Molecular FormulaC36H45NO10
Molecular Weight651.75 g/mol
Exact Mass651.30
IUPAC Name2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c(OC)c1OC
InChIInChI=1S/C36H45NO10/c1-21-7-14-27-22(2)33(44-34-36(27)26(21)17-18-35(3,45-34)46-47-36)37-30(39)20-43-19-23-8-10-24(11-9-23)28(38)15-12-25-13-16-29(40-4)32(42-6)31(25)41-5/h8-13,15-16,21-22,26-27,33-34H,7,14,17-20H2,1-6H3,(H,37,39)/b15-12+/t21-,22-,26+,27+,33+,34-,35-,36-/m1/s1
InChIKeyOZVZNDUNYBHHRT-ZNYJRISHSA-N
XLogP5.45
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The IUPAC name of 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (CID 171351714) is 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide.
What is the SMILES notation for 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The canonical SMILES for 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide is COc1ccc(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c(OC)c1OC.
What is the InChIKey of 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The InChIKey is OZVZNDUNYBHHRT-ZNYJRISHSA-N. The full InChI is InChI=1S/C36H45NO10/c1-21-7-14-27-22(2)33(44-34-36(27)26(21)17-18-35(3,45-34)46-47-36)37-30(39)20-43-19-23-8-10-24(11-9-23)28(38)15-12-25-13-16-29(40-4)32(42-6)31(25)41-5/h8-13,15-16,21-22,26-27,33-34H,7,14,17-20H2,1-6H3,(H,37,39)/b15-12+/t21-,22-,26+,27+,33+,34-,35-,36-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide has a molecular weight of 651.75 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide is sourced from PubChem (CID 171351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).