[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H30O4 — CID 71205376

IUPAC[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CC[C@@H]1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,21?/m1/s1
InChIKeyDMNKWKKDRPGXBT-TVRLFOBWSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds6

About [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 71205376) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID71205376
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CC[C@@H]1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,21?/m1/s1
InChIKeyDMNKWKKDRPGXBT-TVRLFOBWSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 71205376) is [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CC[C@@H]1C2.
What is the InChIKey of [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DMNKWKKDRPGXBT-TVRLFOBWSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,21?/m1/s1.
What are the key properties of [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-2-ethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 71205376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).