[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate

C21H26O7 — CID 71694470

IUPAC[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC2OC(=O)C(COC)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O
InChIInChI=1S/C21H26O7/c1-6-11(2)19(23)27-16-9-21(4)17(22)8-14(28-21)12(3)7-15-18(16)13(10-25-5)20(24)26-15/h6,8,13,15-16,18H,3,7,9-10H2,1-2,4-5H3/b11-6-
InChIKeyZDJAPMXSTBJTHU-WDZFZDKYSA-N
MW390.43 g/mol
LogP2.26
Rot. Bonds4

About [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate

[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 71694470) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID71694470
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC2OC(=O)C(COC)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O
InChIInChI=1S/C21H26O7/c1-6-11(2)19(23)27-16-9-21(4)17(22)8-14(28-21)12(3)7-15-18(16)13(10-25-5)20(24)26-15/h6,8,13,15-16,18H,3,7,9-10H2,1-2,4-5H3/b11-6-
InChIKeyZDJAPMXSTBJTHU-WDZFZDKYSA-N
XLogP2.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

2-Butenoic acid, 2-methyl-, (3aR,4R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (2Z)-
CID 5281430
Goyazensolide
CID 5358393
Isoatriplicolide tiglate
CID 73350425
Atripliciolidtiglate
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Centratherin
CID 44409502
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CID 5281431
(3aR,4S,6R,11S,11aS)-11-Hydroxy-6-methyl-3,10-dimethylene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl methacrylate
CID 71461276
[(2R,4R,8S,9S,11R)-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 101565653
Lychnopholide
CID 49767028
Isogoiazensolide
CID 10247932
15-Deoxybudlein A
CID 14314511
15-Deoxygoyazensolide
CID 14314508

Frequently Asked Questions

What is the IUPAC name of [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate (CID 71694470) is [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate is C=C1CC2OC(=O)C(COC)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O.
What is the InChIKey of [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZDJAPMXSTBJTHU-WDZFZDKYSA-N. The full InChI is InChI=1S/C21H26O7/c1-6-11(2)19(23)27-16-9-21(4)17(22)8-14(28-21)12(3)7-15-18(16)13(10-25-5)20(24)26-15/h6,8,13,15-16,18H,3,7,9-10H2,1-2,4-5H3/b11-6-.
What are the key properties of [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 390.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 71694470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).