(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C28H38O8 — CID 59554782

IUPAC(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H38O8/c1-4-13(3)25(30)33-12-20(29)34-23-19-11-18-21(26(31)35-24(18)23)22(19)27(32)36-28(5-2)16-7-14-6-15(9-16)10-17(28)8-14/h13-19,21-24H,4-12H2,1-3H3
InChIKeyBUKRNCJDEIXJQT-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.44
Rot. Bonds8

About (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59554782) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59554782
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H38O8/c1-4-13(3)25(30)33-12-20(29)34-23-19-11-18-21(26(31)35-24(18)23)22(19)27(32)36-28(5-2)16-7-14-6-15(9-16)10-17(28)8-14/h13-19,21-24H,4-12H2,1-3H3
InChIKeyBUKRNCJDEIXJQT-UHFFFAOYSA-N
XLogP3.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59554782) is (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is BUKRNCJDEIXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-4-13(3)25(30)33-12-20(29)34-23-19-11-18-21(26(31)35-24(18)23)22(19)27(32)36-28(5-2)16-7-14-6-15(9-16)10-17(28)8-14/h13-19,21-24H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59554782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).