1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate

C22H34O6 — CID 22239577

IUPAC1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC3CC(C2)CC1(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C22H34O6/c1-20(2,3)27-16(23)12-26-18(24)17-15-8-13-7-14(9-15)11-22(17,10-13)19(25)28-21(4,5)6/h13-15,17H,7-12H2,1-6H3
InChIKeyRMOKSKJJSZODKW-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.66
Rot. Bonds4

About 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate (PubChem CID 22239577) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
PubChem CID22239577
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC3CC(C2)CC1(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C22H34O6/c1-20(2,3)27-16(23)12-26-18(24)17-15-8-13-7-14(9-15)11-22(17,10-13)19(25)28-21(4,5)6/h13-15,17H,7-12H2,1-6H3
InChIKeyRMOKSKJJSZODKW-UHFFFAOYSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate (CID 22239577) is 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate is CC(C)(C)OC(=O)COC(=O)C1C2CC3CC(C2)CC1(C(=O)OC(C)(C)C)C3.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate?
The InChIKey is RMOKSKJJSZODKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-20(2,3)27-16(23)12-26-18(24)17-15-8-13-7-14(9-15)11-22(17,10-13)19(25)28-21(4,5)6/h13-15,17H,7-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate is sourced from PubChem (CID 22239577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).