ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate

C22H24O5 — CID 70968289

IUPACethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C(=O)OCC)c21
InChIInChI=1S/C22H24O5/c1-5-25-20(23)18-14-10-7-8-12-16(14)27-17-13-9-11-15(19(17)18)22(3,4)21(24)26-6-2/h7-13,18H,5-6H2,1-4H3/t18-/m0/s1
InChIKeyZAFMDQTZMWEUPZ-SFHVURJKSA-N
MW368.43 g/mol
LogP4.33
Rot. Bonds5

About ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate

ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate (PubChem CID 70968289) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate.

Molecular Properties

Compound Nameethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
PubChem CID70968289
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nameethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C(=O)OCC)c21
InChIInChI=1S/C22H24O5/c1-5-25-20(23)18-14-10-7-8-12-16(14)27-17-13-9-11-15(19(17)18)22(3,4)21(24)26-6-2/h7-13,18H,5-6H2,1-4H3/t18-/m0/s1
InChIKeyZAFMDQTZMWEUPZ-SFHVURJKSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate
CID 70968241
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
CID 53314349
ethyl 2-(2-methoxy-3-methylphenyl)-2-methylpropanoate
CID 105497849
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 8013906
ethyl 2-imino-4-[2-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54060107
ethyl 3-(9H-xanthene-9-carbonylamino)benzoate
CID 1344960
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138

Frequently Asked Questions

What is the IUPAC name of ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate?
The IUPAC name of ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate (CID 70968289) is ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate.
What is the SMILES notation for ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate?
The canonical SMILES for ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate is CCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C(=O)OCC)c21.
What is the InChIKey of ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate?
The InChIKey is ZAFMDQTZMWEUPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24O5/c1-5-25-20(23)18-14-10-7-8-12-16(14)27-17-13-9-11-15(19(17)18)22(3,4)21(24)26-6-2/h7-13,18H,5-6H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate?
ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate is sourced from PubChem (CID 70968289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).