tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate

C23H34O6 — CID 23561916

IUPACtert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C23H34O6/c1-11-7-6-8-27-19(11)18-17(21(25)28-22(18)26)16-12(2)14-9-13(16)10-15(14)20(24)29-23(3,4)5/h11-19H,6-10H2,1-5H3
InChIKeyFHAHYJBSMDQPNI-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23561916) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23561916
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Nametert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C23H34O6/c1-11-7-6-8-27-19(11)18-17(21(25)28-22(18)26)16-12(2)14-9-13(16)10-15(14)20(24)29-23(3,4)5/h11-19H,6-10H2,1-5H3
InChIKeyFHAHYJBSMDQPNI-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate (CID 23561916) is tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate is CC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FHAHYJBSMDQPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-11-7-6-8-27-19(11)18-17(21(25)28-22(18)26)16-12(2)14-9-13(16)10-15(14)20(24)29-23(3,4)5/h11-19H,6-10H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23561916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).