methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate

C24H32O8 — CID 73352738

IUPACmethyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate
SMILESCOC(=O)COc1ccc(O[C@H]2OC3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O8/c1-14-5-10-19-15(2)21(28-17-8-6-16(7-9-17)27-13-20(25)26-4)29-22-24(19)18(14)11-12-23(3,30-22)31-32-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22?,23+,24-/m1/s1
InChIKeyWIFZWGBIBGBHBU-ANRGKINJSA-N
MW448.51 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate

methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate (PubChem CID 73352738) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate
PubChem CID73352738
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namemethyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate
SMILESCOC(=O)COc1ccc(O[C@H]2OC3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O8/c1-14-5-10-19-15(2)21(28-17-8-6-16(7-9-17)27-13-20(25)26-4)29-22-24(19)18(14)11-12-23(3,30-22)31-32-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22?,23+,24-/m1/s1
InChIKeyWIFZWGBIBGBHBU-ANRGKINJSA-N
XLogP3.83
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate (CID 73352738) is methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate is COC(=O)COc1ccc(O[C@H]2OC3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.
What is the InChIKey of methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate?
The InChIKey is WIFZWGBIBGBHBU-ANRGKINJSA-N. The full InChI is InChI=1S/C24H32O8/c1-14-5-10-19-15(2)21(28-17-8-6-16(7-9-17)27-13-20(25)26-4)29-22-24(19)18(14)11-12-23(3,30-22)31-32-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22?,23+,24-/m1/s1.
What are the key properties of methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate?
methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate has a molecular weight of 448.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate is sourced from PubChem (CID 73352738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).