methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate

C24H34O7 — CID 22982294

IUPACmethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate
SMILESCOC(=O)C(C)(CC1C(=O)OCC1C)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C24H34O7/c1-10-9-30-20(25)16(10)8-24(5,23(28)29-6)19-18(21(26)31-22(19)27)17-13(4)14-7-15(17)12(3)11(14)2/h10-19H,7-9H2,1-6H3
InChIKeyXRCVMRMAMSFMGV-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate

methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate (PubChem CID 22982294) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate
PubChem CID22982294
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Namemethyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate
SMILESCOC(=O)C(C)(CC1C(=O)OCC1C)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C24H34O7/c1-10-9-30-20(25)16(10)8-24(5,23(28)29-6)19-18(21(26)31-22(19)27)17-13(4)14-7-15(17)12(3)11(14)2/h10-19H,7-9H2,1-6H3
InChIKeyXRCVMRMAMSFMGV-UHFFFAOYSA-N
XLogP2.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate?
The IUPAC name of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate (CID 22982294) is methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate.
What is the SMILES notation for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate?
The canonical SMILES for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate is COC(=O)C(C)(CC1C(=O)OCC1C)C1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C.
What is the InChIKey of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate?
The InChIKey is XRCVMRMAMSFMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-10-9-30-20(25)16(10)8-24(5,23(28)29-6)19-18(21(26)31-22(19)27)17-13(4)14-7-15(17)12(3)11(14)2/h10-19H,7-9H2,1-6H3.
What are the key properties of methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate?
methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate has a molecular weight of 434.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(4-methyl-2-oxooxolan-3-yl)propanoate is sourced from PubChem (CID 22982294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).