tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate

C34H50O12 — CID 20818192

IUPACtert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C1C(=O)OCCOCCOC(=O)C1C
InChIInChI=1S/C34H50O12/c1-17-23(29(38)44-27(17)36)24-19-14-20(21(15-19)28(37)45-32(3,4)5)22(24)16-34(9,31(40)46-33(6,7)8)25-18(2)26(35)42-12-10-41-11-13-43-30(25)39/h17-25H,10-16H2,1-9H3
InChIKeyYOTVIHCGLKXRDL-UHFFFAOYSA-N
MW650.76 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20818192) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol. Its IUPAC name is tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20818192
Molecular FormulaC34H50O12
Molecular Weight650.76 g/mol
Exact Mass650.33
IUPAC Nametert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C1C(=O)OCCOCCOC(=O)C1C
InChIInChI=1S/C34H50O12/c1-17-23(29(38)44-27(17)36)24-19-14-20(21(15-19)28(37)45-32(3,4)5)22(24)16-34(9,31(40)46-33(6,7)8)25-18(2)26(35)42-12-10-41-11-13-43-30(25)39/h17-25H,10-16H2,1-9H3
InChIKeyYOTVIHCGLKXRDL-UHFFFAOYSA-N
XLogP3.66
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
CID 20589048
CID 20589048
CID 20589050
CID 20589050
CID 20589051
CID 20589051
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074
(5-Oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736081
2-Hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818185
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(10-methyl-1,4,7-trioxacycloundec-9-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818191
3-[5-Hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
CID 21133618
Tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 21302000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 20818192) is tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C1C(=O)OCCOCCOC(=O)C1C.
What is the InChIKey of tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YOTVIHCGLKXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O12/c1-17-23(29(38)44-27(17)36)24-19-14-20(21(15-19)28(37)45-32(3,4)5)22(24)16-34(9,31(40)46-33(6,7)8)25-18(2)26(35)42-12-10-41-11-13-43-30(25)39/h17-25H,10-16H2,1-9H3.
What are the key properties of tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 650.76 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20818192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).