methyl 3-[4-[2-[[(1R,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]propanoate

C27H38O8 — CID 150216261

IUPACmethyl 3-[4-[2-[[(1R,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]propanoate
SMILESCOC(=O)CCc1ccc(OCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)cc1
InChIInChI=1S/C27H38O8/c1-17-5-11-22-18(2)24(32-25-27(22)21(17)13-14-26(3,33-25)34-35-27)31-16-15-30-20-9-6-19(7-10-20)8-12-23(28)29-4/h6-7,9-10,17-18,21-22,24-25H,5,8,11-16H2,1-4H3/t17-,18-,21?,22+,24+,25-,26-,27-/m1/s1
InChIKeyFSNUAENQKIPWOW-RKHHPKAASA-N
MW490.59 g/mol
LogP4.40
Rot. Bonds8

About methyl 3-[4-[2-[[(1R,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]propanoate

methyl 3-[4-[2-[[(1R,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]propanoate (PubChem CID 150216261) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 3-[4-[2-[[(1R,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]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[[(1R,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]propanoate
PubChem CID150216261
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Namemethyl 3-[4-[2-[[(1R,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]propanoate
SMILESCOC(=O)CCc1ccc(OCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)cc1
InChIInChI=1S/C27H38O8/c1-17-5-11-22-18(2)24(32-25-27(22)21(17)13-14-26(3,33-25)34-35-27)31-16-15-30-20-9-6-19(7-10-20)8-12-23(28)29-4/h6-7,9-10,17-18,21-22,24-25H,5,8,11-16H2,1-4H3/t17-,18-,21?,22+,24+,25-,26-,27-/m1/s1
InChIKeyFSNUAENQKIPWOW-RKHHPKAASA-N
XLogP4.40
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2-[[(1R,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]propanoate with MolForge

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Related Compounds

[(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] 3-phenylpropanoate
CID 127034124
methyl 3-[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]phenoxy]propanoate
CID 11155457
1-O-[2-[3-oxo-3-[2-[4-oxo-4-[[(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]butanoyl]oxyethoxy]propanoyl]oxyethyl] 4-O-[(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] butanedioate
CID 171351914
[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 171352941
methyl 3-[3-[[(1R,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]propoxy]benzoate
CID 151838931
[(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] 4-phenylbutanoate
CID 171352261
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
methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 10553081
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
2-[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]oxy]phenoxy]acetic acid
CID 11281940
1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 59456122
2-[[(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]ethyl 3-piperidin-1-ylpropanoate
CID 10457300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[[(1R,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]propanoate?
The IUPAC name of methyl 3-[4-[2-[[(1R,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]propanoate (CID 150216261) is methyl 3-[4-[2-[[(1R,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]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[[(1R,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]propanoate?
The canonical SMILES for methyl 3-[4-[2-[[(1R,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]propanoate is COC(=O)CCc1ccc(OCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)cc1.
What is the InChIKey of methyl 3-[4-[2-[[(1R,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]propanoate?
The InChIKey is FSNUAENQKIPWOW-RKHHPKAASA-N. The full InChI is InChI=1S/C27H38O8/c1-17-5-11-22-18(2)24(32-25-27(22)21(17)13-14-26(3,33-25)34-35-27)31-16-15-30-20-9-6-19(7-10-20)8-12-23(28)29-4/h6-7,9-10,17-18,21-22,24-25H,5,8,11-16H2,1-4H3/t17-,18-,21?,22+,24+,25-,26-,27-/m1/s1.
What are the key properties of methyl 3-[4-[2-[[(1R,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]propanoate?
methyl 3-[4-[2-[[(1R,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]propanoate has a molecular weight of 490.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[[(1R,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]propanoate is sourced from PubChem (CID 150216261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).