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

C24H32O7 — CID 11112857

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O7/c1-14-5-10-19-15(2)21(27-13-16-6-8-17(9-7-16)20(25)26-4)28-22-24(19)18(14)11-12-23(3,29-22)30-31-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyLMZFUTLREPSZGJ-NKBQRIFNSA-N
MW432.51 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 11112857) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID11112857
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O7/c1-14-5-10-19-15(2)21(27-13-16-6-8-17(9-7-16)20(25)26-4)28-22-24(19)18(14)11-12-23(3,29-22)30-31-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyLMZFUTLREPSZGJ-NKBQRIFNSA-N
XLogP4.20
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CO[C@H]2O[C@@H]3O[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 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?
The InChIKey is LMZFUTLREPSZGJ-NKBQRIFNSA-N. The full InChI is InChI=1S/C24H32O7/c1-14-5-10-19-15(2)21(27-13-16-6-8-17(9-7-16)20(25)26-4)28-22-24(19)18(14)11-12-23(3,29-22)30-31-24/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 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?
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 has a molecular weight of 432.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11112857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).