propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate

C21H34O5 — CID 102576304

IUPACpropan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate
SMILESCC(=O)[C@@](C)(CCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H34O5/c1-13(2)26-17(24)19(6,14(3)22)10-9-16(23)21(25)12-15-8-11-20(21,7)18(15,4)5/h13,15,25H,8-12H2,1-7H3/t15-,19-,20-,21+/m1/s1
InChIKeyJCICIJFIXPLJQA-DOVSJBTNSA-N
MW366.50 g/mol
LogP3.46
Rot. Bonds7

About propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate

propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate (PubChem CID 102576304) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate
PubChem CID102576304
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namepropan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate
SMILESCC(=O)[C@@](C)(CCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H34O5/c1-13(2)26-17(24)19(6,14(3)22)10-9-16(23)21(25)12-15-8-11-20(21,7)18(15,4)5/h13,15,25H,8-12H2,1-7H3/t15-,19-,20-,21+/m1/s1
InChIKeyJCICIJFIXPLJQA-DOVSJBTNSA-N
XLogP3.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate with MolForge

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Related Compounds

Bicyclo[2.2.1]heptane-2,3-dione, 6-(acetyloxy)-1,5,5-trimethyl-, endo-
CID 538909
Isovalerylglykolsaure-Bornylester
CID 129642679
Methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 132551546
tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate
CID 139038703
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 102378092
2-Ethyl-2,4,6,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
CID 18724138
2-Ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
CID 20679942
4-(2,2-Dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 20679958
2,2,4,6-Tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 20693873
2,2,4,6-Tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 21353487
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate
CID 22944832
[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
CID 57034091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate?
The IUPAC name of propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate (CID 102576304) is propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate.
What is the SMILES notation for propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate?
The canonical SMILES for propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate is CC(=O)[C@@](C)(CCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate?
The InChIKey is JCICIJFIXPLJQA-DOVSJBTNSA-N. The full InChI is InChI=1S/C21H34O5/c1-13(2)26-17(24)19(6,14(3)22)10-9-16(23)21(25)12-15-8-11-20(21,7)18(15,4)5/h13,15,25H,8-12H2,1-7H3/t15-,19-,20-,21+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate?
propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate has a molecular weight of 366.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate is sourced from PubChem (CID 102576304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).