(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one

C33H40O8 — CID 45268275

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCO[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)cc1
InChIInChI=1S/C33H40O8/c1-21-5-15-28-22(2)30(38-31-33(28)27(21)17-18-32(3,39-31)40-41-33)37-20-19-36-26-13-9-24(10-14-26)29(34)16-8-23-6-11-25(35-4)12-7-23/h6-14,16,21-22,27-28,30-31H,5,15,17-20H2,1-4H3/b16-8+/t21-,22-,27+,28+,30+,31-,32+,33-/m1/s1
InChIKeyNPJZZLQFTKWIEU-QGALSRQGSA-N
MW564.68 g/mol
LogP6.19
Rot. Bonds9

About (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 45268275) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one
PubChem CID45268275
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCO[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)cc1
InChIInChI=1S/C33H40O8/c1-21-5-15-28-22(2)30(38-31-33(28)27(21)17-18-32(3,39-31)40-41-33)37-20-19-36-26-13-9-24(10-14-26)29(34)16-8-23-6-11-25(35-4)12-7-23/h6-14,16,21-22,27-28,30-31H,5,15,17-20H2,1-4H3/b16-8+/t21-,22-,27+,28+,30+,31-,32+,33-/m1/s1
InChIKeyNPJZZLQFTKWIEU-QGALSRQGSA-N
XLogP6.19
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one (CID 45268275) is (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCCO[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)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is NPJZZLQFTKWIEU-QGALSRQGSA-N. The full InChI is InChI=1S/C33H40O8/c1-21-5-15-28-22(2)30(38-31-33(28)27(21)17-18-32(3,39-31)40-41-33)37-20-19-36-26-13-9-24(10-14-26)29(34)16-8-23-6-11-25(35-4)12-7-23/h6-14,16,21-22,27-28,30-31H,5,15,17-20H2,1-4H3/b16-8+/t21-,22-,27+,28+,30+,31-,32+,33-/m1/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 564.68 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-[2-[[(1S,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]oxy]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 45268275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).