2-[[4-[(E)-3-(3-methoxyphenyl)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

C34H41NO8 — CID 171349875

IUPAC2-[[4-[(E)-3-(3-methoxyphenyl)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
SMILESCOc1cccc(/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)c1
InChIInChI=1S/C34H41NO8/c1-21-8-14-28-22(2)31(40-32-34(28)27(21)16-17-33(3,41-32)42-43-34)35-30(37)20-39-19-24-9-12-25(13-10-24)29(36)15-11-23-6-5-7-26(18-23)38-4/h5-7,9-13,15,18,21-22,27-28,31-32H,8,14,16-17,19-20H2,1-4H3,(H,35,37)/b15-11+/t21-,22-,27+,28+,31+,32-,33-,34-/m1/s1
InChIKeyYEHOXLKFGMIUMN-HFVLOCNBSA-N
MW591.70 g/mol
LogP5.43
Rot. Bonds9

About 2-[[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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 171349875) has the molecular formula C34H41NO8 and a molecular weight of 591.70 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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 CID171349875
Molecular FormulaC34H41NO8
Molecular Weight591.70 g/mol
Exact Mass591.28
IUPAC Name2-[[4-[(E)-3-(3-methoxyphenyl)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
SMILESCOc1cccc(/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)c1
InChIInChI=1S/C34H41NO8/c1-21-8-14-28-22(2)31(40-32-34(28)27(21)16-17-33(3,41-32)42-43-34)35-30(37)20-39-19-24-9-12-25(13-10-24)29(36)15-11-23-6-5-7-26(18-23)38-4/h5-7,9-13,15,18,21-22,27-28,31-32H,8,14,16-17,19-20H2,1-4H3,(H,35,37)/b15-11+/t21-,22-,27+,28+,31+,32-,33-,34-/m1/s1
InChIKeyYEHOXLKFGMIUMN-HFVLOCNBSA-N
XLogP5.43
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[(E)-3-(3-methoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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 171349875) is 2-[[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)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 COc1cccc(/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)c1.
What is the InChIKey of 2-[[4-[(E)-3-(3-methoxyphenyl)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 YEHOXLKFGMIUMN-HFVLOCNBSA-N. The full InChI is InChI=1S/C34H41NO8/c1-21-8-14-28-22(2)31(40-32-34(28)27(21)16-17-33(3,41-32)42-43-34)35-30(37)20-39-19-24-9-12-25(13-10-24)29(36)15-11-23-6-5-7-26(18-23)38-4/h5-7,9-13,15,18,21-22,27-28,31-32H,8,14,16-17,19-20H2,1-4H3,(H,35,37)/b15-11+/t21-,22-,27+,28+,31+,32-,33-,34-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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 591.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(3-methoxyphenyl)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 171349875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).