[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate

C19H20O7 — CID 163040603

IUPAC[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)CO3)[C@H]12
InChIInChI=1S/C19H20O7/c1-9-5-12(25-17(22)19(4)8-23-19)15-10(2)16(21)24-13(15)7-18(3)14(20)6-11(9)26-18/h5-6,12-13,15H,2,7-8H2,1,3-4H3/b9-5-/t12-,13+,15+,18-,19+/m1/s1
InChIKeyIYHIINOBWAWATF-CFHSNRJZSA-N
MW360.36 g/mol
LogP1.38
Rot. Bonds2

About [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate

[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate (PubChem CID 163040603) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
PubChem CID163040603
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)CO3)[C@H]12
InChIInChI=1S/C19H20O7/c1-9-5-12(25-17(22)19(4)8-23-19)15-10(2)16(21)24-13(15)7-18(3)14(20)6-11(9)26-18/h5-6,12-13,15H,2,7-8H2,1,3-4H3/b9-5-/t12-,13+,15+,18-,19+/m1/s1
InChIKeyIYHIINOBWAWATF-CFHSNRJZSA-N
XLogP1.38
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate with MolForge

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Related Compounds

[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
CID 162952158
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 162993631
[10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
CID 3478762
[(2Z,4R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 11983269
[(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 10618365
methyl 2-[[(1R,3S,7R,8S,9Z)-10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl]oxy]prop-2-enoate
CID 162848300
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 162953460
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
[(2Z,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylbut-2-enoate
CID 163185002

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate?
The IUPAC name of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate (CID 163040603) is [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate?
The canonical SMILES for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate is C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)CO3)[C@H]12.
What is the InChIKey of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate?
The InChIKey is IYHIINOBWAWATF-CFHSNRJZSA-N. The full InChI is InChI=1S/C19H20O7/c1-9-5-12(25-17(22)19(4)8-23-19)15-10(2)16(21)24-13(15)7-18(3)14(20)6-11(9)26-18/h5-6,12-13,15H,2,7-8H2,1,3-4H3/b9-5-/t12-,13+,15+,18-,19+/m1/s1.
What are the key properties of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate?
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate has a molecular weight of 360.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 163040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).