methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate

C25H34O7 — CID 10252994

IUPACmethyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C25H34O7/c1-14-6-11-20-15(2)22(28-16(3)17-7-9-18(10-8-17)21(26)27-5)29-23-25(20)19(14)12-13-24(4,30-23)31-32-25/h7-10,14-16,19-20,22-23H,6,11-13H2,1-5H3/t14-,15-,16+,19+,20?,22+,23-,24-,25-/m1/s1
InChIKeyGEJRUAFBQGUAGN-GGQQOQRQSA-N
MW446.54 g/mol
LogP4.76
Rot. Bonds4

About methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate

methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate (PubChem CID 10252994) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate
PubChem CID10252994
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C25H34O7/c1-14-6-11-20-15(2)22(28-16(3)17-7-9-18(10-8-17)21(26)27-5)29-23-25(20)19(14)12-13-24(4,30-23)31-32-25/h7-10,14-16,19-20,22-23H,6,11-13H2,1-5H3/t14-,15-,16+,19+,20?,22+,23-,24-,25-/m1/s1
InChIKeyGEJRUAFBQGUAGN-GGQQOQRQSA-N
XLogP4.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(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]oxymethyl]benzoate
CID 11112857
(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10366791
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
methyl 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]sulfanylbenzoate
CID 11136479
ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
CID 10479373
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
(2R)-2-methyl-3-[[(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]oxy]propanoic acid
CID 14563722
[(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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate
CID 95372701
(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
CID 101088927
N-(4-aminobutyl)-4-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzamide
CID 24884723
[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
CID 124912036
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate (CID 10252994) is methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate is COC(=O)c1ccc([C@H](C)O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)[C@@]35OO4)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate?
The InChIKey is GEJRUAFBQGUAGN-GGQQOQRQSA-N. The full InChI is InChI=1S/C25H34O7/c1-14-6-11-20-15(2)22(28-16(3)17-7-9-18(10-8-17)21(26)27-5)29-23-25(20)19(14)12-13-24(4,30-23)31-32-25/h7-10,14-16,19-20,22-23H,6,11-13H2,1-5H3/t14-,15-,16+,19+,20?,22+,23-,24-,25-/m1/s1.
What are the key properties of methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate?
methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate has a molecular weight of 446.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate is sourced from PubChem (CID 10252994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).