tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate

C25H36O7 — CID 20625875

IUPACtert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(C)(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C25H36O7/c1-13-14-7-8-15(9-14)18(13)19-16(20(27)30-21(19)28)10-24(5)12-25(6,32-22(24)29)11-17(26)31-23(2,3)4/h13-16,18-19H,7-12H2,1-6H3
InChIKeyNLRXKEGWVIIOOH-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate

tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate (PubChem CID 20625875) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
PubChem CID20625875
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Nametert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(C)(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C25H36O7/c1-13-14-7-8-15(9-14)18(13)19-16(20(27)30-21(19)28)10-24(5)12-25(6,32-22(24)29)11-17(26)31-23(2,3)4/h13-16,18-19H,7-12H2,1-6H3
InChIKeyNLRXKEGWVIIOOH-UHFFFAOYSA-N
XLogP3.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.82
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 tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate (CID 20625875) is tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(C)(CC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate?
The InChIKey is NLRXKEGWVIIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-13-14-7-8-15(9-14)18(13)19-16(20(27)30-21(19)28)10-24(5)12-25(6,32-22(24)29)11-17(26)31-23(2,3)4/h13-16,18-19H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate?
tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate has a molecular weight of 448.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 20625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).