[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate

C22H30O7 — CID 162947938

IUPAC[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC1=CC(OC(=O)C(C)=CC)C(C(C)C)C(OC(C)=O)C1=O
InChIInChI=1S/C22H30O7/c1-8-13(5)21(25)27-11-16-10-17(29-22(26)14(6)9-2)18(12(3)4)20(19(16)24)28-15(7)23/h8-10,12,17-18,20H,11H2,1-7H3
InChIKeyVQVOLXGHPXSBKK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.09
Rot. Bonds7

About [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate

[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate (PubChem CID 162947938) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate
PubChem CID162947938
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC1=CC(OC(=O)C(C)=CC)C(C(C)C)C(OC(C)=O)C1=O
InChIInChI=1S/C22H30O7/c1-8-13(5)21(25)27-11-16-10-17(29-22(26)14(6)9-2)18(12(3)4)20(19(16)24)28-15(7)23/h8-10,12,17-18,20H,11H2,1-7H3
InChIKeyVQVOLXGHPXSBKK-UHFFFAOYSA-N
XLogP3.09
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate?
The IUPAC name of [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate (CID 162947938) is [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate.
What is the SMILES notation for [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate?
The canonical SMILES for [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC1=CC(OC(=O)C(C)=CC)C(C(C)C)C(OC(C)=O)C1=O.
What is the InChIKey of [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate?
The InChIKey is VQVOLXGHPXSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-8-13(5)21(25)27-11-16-10-17(29-22(26)14(6)9-2)18(12(3)4)20(19(16)24)28-15(7)23/h8-10,12,17-18,20H,11H2,1-7H3.
What are the key properties of [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate?
[5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate has a molecular weight of 406.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 162947938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).