ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate

C45H62O11 — CID 23531121

IUPACditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H62O11/c1-21-26(28-13-27(21)34-30(28)17-52-37(34)48)12-29(32-24-9-10-25(11-24)33(32)31-22(2)35(46)53-38(31)49)36(47)54-45-16-23-14-43(19-45,39(50)55-41(3,4)5)18-44(15-23,20-45)40(51)56-42(6,7)8/h21-34H,9-20H2,1-8H3
InChIKeyFJNKATCBLAFWGY-UHFFFAOYSA-N
MW778.98 g/mol
LogP6.62
Rot. Bonds8

About ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate

ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate (PubChem CID 23531121) has the molecular formula C45H62O11 and a molecular weight of 778.98 g/mol. Its IUPAC name is ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
PubChem CID23531121
Molecular FormulaC45H62O11
Molecular Weight778.98 g/mol
Exact Mass778.43
IUPAC Nameditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H62O11/c1-21-26(28-13-27(21)34-30(28)17-52-37(34)48)12-29(32-24-9-10-25(11-24)33(32)31-22(2)35(46)53-38(31)49)36(47)54-45-16-23-14-43(19-45,39(50)55-41(3,4)5)18-44(15-23,20-45)40(51)56-42(6,7)8/h21-34H,9-20H2,1-8H3
InChIKeyFJNKATCBLAFWGY-UHFFFAOYSA-N
XLogP6.62
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate (CID 23531121) is ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
The InChIKey is FJNKATCBLAFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O11/c1-21-26(28-13-27(21)34-30(28)17-52-37(34)48)12-29(32-24-9-10-25(11-24)33(32)31-22(2)35(46)53-38(31)49)36(47)54-45-16-23-14-43(19-45,39(50)55-41(3,4)5)18-44(15-23,20-45)40(51)56-42(6,7)8/h21-34H,9-20H2,1-8H3.
What are the key properties of ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate has a molecular weight of 778.98 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate is sourced from PubChem (CID 23531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).