methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate

C20H26O7 — CID 134856980

IUPACmethyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C)[C@@H]3O[C@@H]3[C@H]1/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)CC(=O)O2
InChIInChI=1S/C20H26O7/c1-10-7-11(2)15(22)8-16(23)27-20(19(24)25-4)9-12(3)17-18(26-17)13(20)5-6-14(10)21/h5-6,10-13,17-18H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13+,17-,18+,20+/m0/s1
InChIKeyXLZVAKWMPHIVBB-APLUBIQHSA-N
MW378.42 g/mol
LogP1.63
Rot. Bonds1

About methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate

methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate (PubChem CID 134856980) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate
PubChem CID134856980
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namemethyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C)[C@@H]3O[C@@H]3[C@H]1/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)CC(=O)O2
InChIInChI=1S/C20H26O7/c1-10-7-11(2)15(22)8-16(23)27-20(19(24)25-4)9-12(3)17-18(26-17)13(20)5-6-14(10)21/h5-6,10-13,17-18H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13+,17-,18+,20+/m0/s1
InChIKeyXLZVAKWMPHIVBB-APLUBIQHSA-N
XLogP1.63
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate with MolForge

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Related Compounds

(4E,7S,9R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 134973761
methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate
CID 169026788
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)
CID 139117596
[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl] N-methylcarbamate
CID 15084207
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate (CID 134856980) is methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate is COC(=O)[C@@]12C[C@@H](C)[C@@H]3O[C@@H]3[C@H]1/C=C/C(=O)[C@@H](C)C[C@@H](C)C(=O)CC(=O)O2.
What is the InChIKey of methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate?
The InChIKey is XLZVAKWMPHIVBB-APLUBIQHSA-N. The full InChI is InChI=1S/C20H26O7/c1-10-7-11(2)15(22)8-16(23)27-20(19(24)25-4)9-12(3)17-18(26-17)13(20)5-6-14(10)21/h5-6,10-13,17-18H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13+,17-,18+,20+/m0/s1.
What are the key properties of methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate?
methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate is sourced from PubChem (CID 134856980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).