tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate

C36H54O6 — CID 18684351

IUPACtert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CC(C)C(C3)C1C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C36H54O6/c1-16-10-22-14-23(16)33(31-20-9-8-19(11-20)30(31)29-18(3)34(38)41-35(29)39)32(22)28-17(2)21-12-24(25(28)13-21)26(40-7)15-27(37)42-36(4,5)6/h16-26,28-33H,8-15H2,1-7H3
InChIKeyCDUWTJJIVXWTIP-UHFFFAOYSA-N
MW582.82 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate

tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 18684351) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID18684351
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Nametert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CC(C)C(C3)C1C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C36H54O6/c1-16-10-22-14-23(16)33(31-20-9-8-19(11-20)30(31)29-18(3)34(38)41-35(29)39)32(22)28-17(2)21-12-24(25(28)13-21)26(40-7)15-27(37)42-36(4,5)6/h16-26,28-33H,8-15H2,1-7H3
InChIKeyCDUWTJJIVXWTIP-UHFFFAOYSA-N
XLogP6.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 56.55
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 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate (CID 18684351) is tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate is COC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CC(C)C(C3)C1C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is CDUWTJJIVXWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6/c1-16-10-22-14-23(16)33(31-20-9-8-19(11-20)30(31)29-18(3)34(38)41-35(29)39)32(22)28-17(2)21-12-24(25(28)13-21)26(40-7)15-27(37)42-36(4,5)6/h16-26,28-33H,8-15H2,1-7H3.
What are the key properties of tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate?
tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 582.82 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxy-3-[5-methyl-6-[5-methyl-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 18684351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).