methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate

C36H38O9 — CID 4076450

IUPACmethyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc3c(c(OCc4ccc(C(=O)OC)cc4)c2)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C36H38O9/c1-24-8-7-11-30(37)10-6-4-5-9-29-20-31(43-22-25-12-16-27(17-13-25)34(38)41-2)21-32(33(29)36(40)45-24)44-23-26-14-18-28(19-15-26)35(39)42-3/h5,9,12-21,24H,4,6-8,10-11,22-23H2,1-3H3
InChIKeyLTZQLWAKDPYGCC-UHFFFAOYSA-N
MW614.69 g/mol
LogP6.90
Rot. Bonds8

About methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate

methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate (PubChem CID 4076450) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
PubChem CID4076450
Molecular FormulaC36H38O9
Molecular Weight614.69 g/mol
Exact Mass614.25
IUPAC Namemethyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc3c(c(OCc4ccc(C(=O)OC)cc4)c2)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C36H38O9/c1-24-8-7-11-30(37)10-6-4-5-9-29-20-31(43-22-25-12-16-27(17-13-25)34(38)41-2)21-32(33(29)36(40)45-24)44-23-26-14-18-28(19-15-26)35(39)42-3/h5,9,12-21,24H,4,6-8,10-11,22-23H2,1-3H3
InChIKeyLTZQLWAKDPYGCC-UHFFFAOYSA-N
XLogP6.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate (CID 4076450) is methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cc3c(c(OCc4ccc(C(=O)OC)cc4)c2)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1.
What is the InChIKey of methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate?
The InChIKey is LTZQLWAKDPYGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O9/c1-24-8-7-11-30(37)10-6-4-5-9-29-20-31(43-22-25-12-16-27(17-13-25)34(38)41-2)21-32(33(29)36(40)45-24)44-23-26-14-18-28(19-15-26)35(39)42-3/h5,9,12-21,24H,4,6-8,10-11,22-23H2,1-3H3.
What are the key properties of methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate?
methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate has a molecular weight of 614.69 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate is sourced from PubChem (CID 4076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).