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

C26H36O8 — CID 151838931

IUPACmethyl 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
SMILESCOC(=O)c1cccc(OCCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c1
InChIInChI=1S/C26H36O8/c1-16-9-10-21-17(2)23(31-24-26(21)20(16)11-12-25(3,32-24)33-34-26)30-14-6-13-29-19-8-5-7-18(15-19)22(27)28-4/h5,7-8,15-17,20-21,23-24H,6,9-14H2,1-4H3/t16-,17-,20?,21+,23+,24-,25-,26-/m1/s1
InChIKeySGGCGUOMDXFCCP-WOONIYHLSA-N
MW476.57 g/mol
LogP4.47
Rot. Bonds7

About 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

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 (PubChem CID 151838931) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID151838931
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(OCCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c1
InChIInChI=1S/C26H36O8/c1-16-9-10-21-17(2)23(31-24-26(21)20(16)11-12-25(3,32-24)33-34-26)30-14-6-13-29-19-8-5-7-18(15-19)22(27)28-4/h5,7-8,15-17,20-21,23-24H,6,9-14H2,1-4H3/t16-,17-,20?,21+,23+,24-,25-,26-/m1/s1
InChIKeySGGCGUOMDXFCCP-WOONIYHLSA-N
XLogP4.47
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.47
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-[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 with MolForge

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Related Compounds

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
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
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
(4S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164831408
2-methoxy-4-[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]propyl]benzoic acid
CID 176697257
oxalic acid;2-[[(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]ethanamine
CID 175689253
3-methoxy-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]benzoic acid
CID 176697091
[3-[[(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]oxymethyl]phenyl]methanol
CID 10949484
4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487
1-[4-[[(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]oxy]phenyl]ethanone
CID 118067868
N-methyl-2-[[(1S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 58206186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(OCCCO[C@H]2O[C@@H]3O[C@@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c1.
What is the InChIKey of 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?
The InChIKey is SGGCGUOMDXFCCP-WOONIYHLSA-N. The full InChI is InChI=1S/C26H36O8/c1-16-9-10-21-17(2)23(31-24-26(21)20(16)11-12-25(3,32-24)33-34-26)30-14-6-13-29-19-8-5-7-18(15-19)22(27)28-4/h5,7-8,15-17,20-21,23-24H,6,9-14H2,1-4H3/t16-,17-,20?,21+,23+,24-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151838931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).