methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate

C43H56O10 — CID 162818362

IUPACmethyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
SMILESCOC(=O)C1(C)CCC2(C)CCC3(C)C4CC(=O)c5c(cc6c(c5C)OC(c5cc(OC)c(O)c(OC)c5)C(COC(C)=O)O6)C4(C)CCC3(C)C2C1
InChIInChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3
InChIKeyRMRWIBKAEZKNNO-UHFFFAOYSA-N
MW732.91 g/mol
LogP8.21
Rot. Bonds6

About methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate

methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate (PubChem CID 162818362) has the molecular formula C43H56O10 and a molecular weight of 732.91 g/mol. Its IUPAC name is methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate.

Molecular Properties

Compound Namemethyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
PubChem CID162818362
Molecular FormulaC43H56O10
Molecular Weight732.91 g/mol
Exact Mass732.39
IUPAC Namemethyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
SMILESCOC(=O)C1(C)CCC2(C)CCC3(C)C4CC(=O)c5c(cc6c(c5C)OC(c5cc(OC)c(O)c(OC)c5)C(COC(C)=O)O6)C4(C)CCC3(C)C2C1
InChIInChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3
InChIKeyRMRWIBKAEZKNNO-UHFFFAOYSA-N
XLogP8.21
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate?
The IUPAC name of methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate (CID 162818362) is methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate.
What is the SMILES notation for methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate?
The canonical SMILES for methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate is COC(=O)C1(C)CCC2(C)CCC3(C)C4CC(=O)c5c(cc6c(c5C)OC(c5cc(OC)c(O)c(OC)c5)C(COC(C)=O)O6)C4(C)CCC3(C)C2C1.
What is the InChIKey of methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate?
The InChIKey is RMRWIBKAEZKNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3.
What are the key properties of methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate?
methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate has a molecular weight of 732.91 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate is sourced from PubChem (CID 162818362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).