methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate

C16H18O7 — CID 11141805

IUPACmethyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
SMILESCOC(=O)[C@@H]1CC=C2OC(C)=C3C(=O)OCCCOC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C16H18O7/c1-8-11-13-10(23-8)5-4-9(14(17)20-2)12(13)16(19)22-7-3-6-21-15(11)18/h5,9,12-13H,3-4,6-7H2,1-2H3/t9-,12+,13-/m1/s1
InChIKeyYKRTYQJYMYRQFB-JIMOISOXSA-N
MW322.31 g/mol
LogP1.09
Rot. Bonds1

About methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate

methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate (PubChem CID 11141805) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
PubChem CID11141805
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Namemethyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
SMILESCOC(=O)[C@@H]1CC=C2OC(C)=C3C(=O)OCCCOC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C16H18O7/c1-8-11-13-10(23-8)5-4-9(14(17)20-2)12(13)16(19)22-7-3-6-21-15(11)18/h5,9,12-13H,3-4,6-7H2,1-2H3/t9-,12+,13-/m1/s1
InChIKeyYKRTYQJYMYRQFB-JIMOISOXSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate with MolForge

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Related Compounds

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5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-4,5-dicarboxylate
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[(8S,9R,10E,13R)-11-methyl-7-methylidene-6,15-dioxo-5,14-dioxatricyclo[11.2.1.03,8]hexadeca-1(16),10-dien-9-yl] 3-methylbutanoate
CID 139540805
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CID 10563794
ethyl (3S,3aR,4S,4aR,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate
CID 10636311
ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate
CID 10850220
Dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 10890380
methyl (3aR,8bS)-7-methyl-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
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CID 57381521
triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate
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dimethyl (4R)-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 101214745
methyl (3aS,8aR,8bR)-7-(2-methoxy-2-oxoethyl)-1,3-dioxo-3a,4,8a,8b-tetrahydrofuro[3,4-e][1]benzofuran-8-carboxylate
CID 102576860

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate?
The IUPAC name of methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate (CID 11141805) is methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate.
What is the SMILES notation for methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate?
The canonical SMILES for methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate is COC(=O)[C@@H]1CC=C2OC(C)=C3C(=O)OCCCOC(=O)[C@@H]1[C@H]23.
What is the InChIKey of methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate?
The InChIKey is YKRTYQJYMYRQFB-JIMOISOXSA-N. The full InChI is InChI=1S/C16H18O7/c1-8-11-13-10(23-8)5-4-9(14(17)20-2)12(13)16(19)22-7-3-6-21-15(11)18/h5,9,12-13H,3-4,6-7H2,1-2H3/t9-,12+,13-/m1/s1.
What are the key properties of methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate?
methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate is sourced from PubChem (CID 11141805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).