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

C38H52O11 — CID 23531127

IUPACditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
SMILESCC1C(=O)OC(=O)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/C38H52O11/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8/h18-27H,9-17H2,1-8H3
InChIKeyGNYHSDOGIXWBAF-UHFFFAOYSA-N
MW684.82 g/mol
LogP4.96
Rot. Bonds7

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

ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate (PubChem CID 23531127) has the molecular formula C38H52O11 and a molecular weight of 684.82 g/mol. Its IUPAC name is ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
PubChem CID23531127
Molecular FormulaC38H52O11
Molecular Weight684.82 g/mol
Exact Mass684.35
IUPAC Nameditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
SMILESCC1C(=O)OC(=O)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/C38H52O11/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8/h18-27H,9-17H2,1-8H3
InChIKeyGNYHSDOGIXWBAF-UHFFFAOYSA-N
XLogP4.96
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 54.96
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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate (CID 23531127) is ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-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)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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
The InChIKey is GNYHSDOGIXWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O11/c1-18-21(23-10-22(18)27-25(23)14-45-30(27)41)9-24(26-19(2)28(39)46-31(26)42)29(40)47-38-13-20-11-36(16-38,32(43)48-34(3,4)5)15-37(12-20,17-38)33(44)49-35(6,7)8/h18-27H,9-17H2,1-8H3.
What are the key properties of ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate?
ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-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 684.82 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-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 23531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).