[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate

C22H28O7 — CID 5250347

IUPAC[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate
SMILESCC(=O)OC12C=C3C(=O)OC(C)(C)OC34C(C1)C(C)(C)OC4(CC=C(C)C)C2=O
InChIInChI=1S/C22H28O7/c1-12(2)8-9-21-17(25)20(26-13(3)23)10-14-16(24)27-19(6,7)29-22(14,21)15(11-20)18(4,5)28-21/h8,10,15H,9,11H2,1-7H3
InChIKeyVYHHQARXVIKSOY-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.77
Rot. Bonds3

About [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate

[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate (PubChem CID 5250347) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate
PubChem CID5250347
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate
SMILESCC(=O)OC12C=C3C(=O)OC(C)(C)OC34C(C1)C(C)(C)OC4(CC=C(C)C)C2=O
InChIInChI=1S/C22H28O7/c1-12(2)8-9-21-17(25)20(26-13(3)23)10-14-16(24)27-19(6,7)29-22(14,21)15(11-20)18(4,5)28-21/h8,10,15H,9,11H2,1-7H3
InChIKeyVYHHQARXVIKSOY-UHFFFAOYSA-N
XLogP2.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate?
The IUPAC name of [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate (CID 5250347) is [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate.
What is the SMILES notation for [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate?
The canonical SMILES for [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate is CC(=O)OC12C=C3C(=O)OC(C)(C)OC34C(C1)C(C)(C)OC4(CC=C(C)C)C2=O.
What is the InChIKey of [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate?
The InChIKey is VYHHQARXVIKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-12(2)8-9-21-17(25)20(26-13(3)23)10-14-16(24)27-19(6,7)29-22(14,21)15(11-20)18(4,5)28-21/h8,10,15H,9,11H2,1-7H3.
What are the key properties of [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate?
[4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate has a molecular weight of 404.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate is sourced from PubChem (CID 5250347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).