[(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

C20H22O6 — CID 95790384

IUPAC[(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
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@]2(C)OC1=CC2=O
InChIInChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20+/m1/s1
InChIKeyBITFKDUCQOBZDL-XLLBNPTPSA-N
MW358.39 g/mol
LogP2.55
Rot. Bonds2

About [(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

[(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 (PubChem CID 95790384) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID95790384
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(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
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@]2(C)OC1=CC2=O
InChIInChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20+/m1/s1
InChIKeyBITFKDUCQOBZDL-XLLBNPTPSA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(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,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
[(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
[2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylbut-2-enoate
CID 162847249
[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 11475647
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(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
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162973840
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@]2(C)OC1=CC2=O.
What is the InChIKey of [(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?
The InChIKey is BITFKDUCQOBZDL-XLLBNPTPSA-N. The full InChI is InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 358.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 95790384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).