4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

C22H27NO6 — CID 98053154

IUPAC4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
SMILESCCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)O)C(C)(C)C[C@@H]3C
InChIInChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWNDDWSAHNYBXKY-ZDUSSCGKSA-N
MW401.46 g/mol
LogP3.93
Rot. Bonds6

About 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 98053154) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
PubChem CID98053154
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
SMILESCCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)O)C(C)(C)C[C@@H]3C
InChIInChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)/t13-/m0/s1
InChIKeyWNDDWSAHNYBXKY-ZDUSSCGKSA-N
XLogP3.93
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The IUPAC name of 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 98053154) is 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The canonical SMILES for 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)O)C(C)(C)C[C@@H]3C.
What is the InChIKey of 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The InChIKey is WNDDWSAHNYBXKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 98053154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).