(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate

C21H28O6 — CID 162790281

IUPAC(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC3OC(OC)(C=C3C)C(C)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C21H28O6/c1-7-11(2)19(22)25-16-8-13(4)21(24-6)10-12(3)15(27-21)9-17-18(16)14(5)20(23)26-17/h7,10,13,15-18H,5,8-9H2,1-4,6H3
InChIKeyMEANJZNKYIPBNJ-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.08
Rot. Bonds3

About (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate

(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate (PubChem CID 162790281) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate
PubChem CID162790281
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC3OC(OC)(C=C3C)C(C)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C21H28O6/c1-7-11(2)19(22)25-16-8-13(4)21(24-6)10-12(3)15(27-21)9-17-18(16)14(5)20(23)26-17/h7,10,13,15-18H,5,8-9H2,1-4,6H3
InChIKeyMEANJZNKYIPBNJ-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,3R,7R,8S,10R,11R)-11-hydroxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl] (Z)-2-methylbut-2-enoate
CID 162973320
(11-hydroxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate
CID 162973319
[(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
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(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
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-9-propan-2-yloxy-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162968306
[(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
[(1S,4R,6R,9S,11R)-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 177427143
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161

Frequently Asked Questions

What is the IUPAC name of (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate?
The IUPAC name of (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate (CID 162790281) is (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate?
The canonical SMILES for (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate is C=C1C(=O)OC2CC3OC(OC)(C=C3C)C(C)CC(OC(=O)C(C)=CC)C12.
What is the InChIKey of (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate?
The InChIKey is MEANJZNKYIPBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-7-11(2)19(22)25-16-8-13(4)21(24-6)10-12(3)15(27-21)9-17-18(16)14(5)20(23)26-17/h7,10,13,15-18H,5,8-9H2,1-4,6H3.
What are the key properties of (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate?
(11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methoxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162790281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).