[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate

C33H38O9 — CID 45267439

IUPAC[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)O[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/C33H38O9/c1-20-5-15-27-21(2)30(39-31-33(27)26(20)17-18-32(3,40-31)41-42-33)38-29(35)19-37-25-13-9-23(10-14-25)28(34)16-8-22-6-11-24(36-4)12-7-22/h6-14,16,20-21,26-27,30-31H,5,15,17-19H2,1-4H3/b16-8+/t20-,21-,26+,27+,30-,31-,32+,33-/m1/s1
InChIKeyJLPZIBLWGIFRCF-WZFXSJOFSA-N
MW578.66 g/mol
LogP5.72
Rot. Bonds8

About [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate

[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 45267439) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Name[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID45267439
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Name[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)O[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/C33H38O9/c1-20-5-15-27-21(2)30(39-31-33(27)26(20)17-18-32(3,40-31)41-42-33)38-29(35)19-37-25-13-9-23(10-14-25)28(34)16-8-22-6-11-24(36-4)12-7-22/h6-14,16,20-21,26-27,30-31H,5,15,17-19H2,1-4H3/b16-8+/t20-,21-,26+,27+,30-,31-,32+,33-/m1/s1
InChIKeyJLPZIBLWGIFRCF-WZFXSJOFSA-N
XLogP5.72
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate (CID 45267439) is [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate is COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)O[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 [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is JLPZIBLWGIFRCF-WZFXSJOFSA-N. The full InChI is InChI=1S/C33H38O9/c1-20-5-15-27-21(2)30(39-31-33(27)26(20)17-18-32(3,40-31)41-42-33)38-29(35)19-37-25-13-9-23(10-14-25)28(34)16-8-22-6-11-24(36-4)12-7-22/h6-14,16,20-21,26-27,30-31H,5,15,17-19H2,1-4H3/b16-8+/t20-,21-,26+,27+,30-,31-,32+,33-/m1/s1.
What are the key properties of [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate?
[(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 578.66 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 45267439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).