methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate

C20H24O7 — CID 163107194

IUPACmethyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate
SMILESC=C(C)C(CC(=O)C(=O)OC)CC1C2OC3(C)CC4OC(=O)C1C4C3C2=O
InChIInChI=1S/C20H24O7/c1-8(2)9(6-11(21)18(23)25-4)5-10-13-14-12(26-19(13)24)7-20(3)15(14)16(22)17(10)27-20/h9-10,12-15,17H,1,5-7H2,2-4H3
InChIKeyAMVUHBHKJZZENZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.24
Rot. Bonds6

About methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate

methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate (PubChem CID 163107194) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate
PubChem CID163107194
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Namemethyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate
SMILESC=C(C)C(CC(=O)C(=O)OC)CC1C2OC3(C)CC4OC(=O)C1C4C3C2=O
InChIInChI=1S/C20H24O7/c1-8(2)9(6-11(21)18(23)25-4)5-10-13-14-12(26-19(13)24)7-20(3)15(14)16(22)17(10)27-20/h9-10,12-15,17H,1,5-7H2,2-4H3
InChIKeyAMVUHBHKJZZENZ-UHFFFAOYSA-N
XLogP1.24
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate?
The IUPAC name of methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate (CID 163107194) is methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate.
What is the SMILES notation for methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate?
The canonical SMILES for methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate is C=C(C)C(CC(=O)C(=O)OC)CC1C2OC3(C)CC4OC(=O)C1C4C3C2=O.
What is the InChIKey of methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate?
The InChIKey is AMVUHBHKJZZENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-8(2)9(6-11(21)18(23)25-4)5-10-13-14-12(26-19(13)24)7-20(3)15(14)16(22)17(10)27-20/h9-10,12-15,17H,1,5-7H2,2-4H3.
What are the key properties of methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate?
methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate is sourced from PubChem (CID 163107194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).