[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate

C23H38O4 — CID 144518080

IUPAC[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate
SMILESCC[C@@H](C)C(=O)C1C2CC(CC2OC(=O)C(C)(C)CC(C)(C)C)C1C(C)=O
InChIInChI=1S/C23H38O4/c1-9-13(2)20(25)19-16-10-15(18(19)14(3)24)11-17(16)27-21(26)23(7,8)12-22(4,5)6/h13,15-19H,9-12H2,1-8H3/t13-,15?,16?,17?,18?,19?/m1/s1
InChIKeyXSMOMZLCNBSXFV-OCUVBNDUSA-N
MW378.55 g/mol
LogP4.84
Rot. Bonds7

About [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate

[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate (PubChem CID 144518080) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate
PubChem CID144518080
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate
SMILESCC[C@@H](C)C(=O)C1C2CC(CC2OC(=O)C(C)(C)CC(C)(C)C)C1C(C)=O
InChIInChI=1S/C23H38O4/c1-9-13(2)20(25)19-16-10-15(18(19)14(3)24)11-17(16)27-21(26)23(7,8)12-22(4,5)6/h13,15-19H,9-12H2,1-8H3/t13-,15?,16?,17?,18?,19?/m1/s1
InChIKeyXSMOMZLCNBSXFV-OCUVBNDUSA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate?
The IUPAC name of [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate (CID 144518080) is [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate is CC[C@@H](C)C(=O)C1C2CC(CC2OC(=O)C(C)(C)CC(C)(C)C)C1C(C)=O.
What is the InChIKey of [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate?
The InChIKey is XSMOMZLCNBSXFV-OCUVBNDUSA-N. The full InChI is InChI=1S/C23H38O4/c1-9-13(2)20(25)19-16-10-15(18(19)14(3)24)11-17(16)27-21(26)23(7,8)12-22(4,5)6/h13,15-19H,9-12H2,1-8H3/t13-,15?,16?,17?,18?,19?/m1/s1.
What are the key properties of [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate?
[5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 378.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-6-[(2R)-2-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 144518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).