ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate

C21H24O6 — CID 57343340

IUPACethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2C)[C@@]2(CCCC2=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C21H24O6/c1-4-25-19(24)17-12-16(15-9-6-5-8-13(15)2)21(11-7-10-18(21)23)20(27-17)26-14(3)22/h5-6,8-9,12,16,20H,4,7,10-11H2,1-3H3/t16-,20-,21+/m0/s1
InChIKeyBPRJEZSBWXGMLW-ORYQWCPZSA-N
MW372.42 g/mol
LogP3.18
Rot. Bonds4

About ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate

ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate (PubChem CID 57343340) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate
PubChem CID57343340
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Nameethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2C)[C@@]2(CCCC2=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C21H24O6/c1-4-25-19(24)17-12-16(15-9-6-5-8-13(15)2)21(11-7-10-18(21)23)20(27-17)26-14(3)22/h5-6,8-9,12,16,20H,4,7,10-11H2,1-3H3/t16-,20-,21+/m0/s1
InChIKeyBPRJEZSBWXGMLW-ORYQWCPZSA-N
XLogP3.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate?
The IUPAC name of ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate (CID 57343340) is ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate.
What is the SMILES notation for ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate?
The canonical SMILES for ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate is CCOC(=O)C1=C[C@@H](c2ccccc2C)[C@@]2(CCCC2=O)[C@@H](OC(C)=O)O1.
What is the InChIKey of ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate?
The InChIKey is BPRJEZSBWXGMLW-ORYQWCPZSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-25-19(24)17-12-16(15-9-6-5-8-13(15)2)21(11-7-10-18(21)23)20(27-17)26-14(3)22/h5-6,8-9,12,16,20H,4,7,10-11H2,1-3H3/t16-,20-,21+/m0/s1.
What are the key properties of ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate?
ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,10S)-6-acetyloxy-10-(2-methylphenyl)-4-oxo-7-oxaspiro[4.5]dec-8-ene-8-carboxylate is sourced from PubChem (CID 57343340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).