methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate

C21H19NO8 — CID 97423920

IUPACmethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C21H19NO8/c1-10-5-15(23)19(25)20(30-10)12(8-18(24)27-2)13-6-11-7-16-17(29-4-3-28-16)9-14(11)22-21(13)26/h5-7,9,12,25H,3-4,8H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyXEFLCBYNVKOCLV-LBPRGKRZSA-N
MW413.38 g/mol
LogP1.96
Rot. Bonds4

About methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate (PubChem CID 97423920) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
PubChem CID97423920
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C21H19NO8/c1-10-5-15(23)19(25)20(30-10)12(8-18(24)27-2)13-6-11-7-16-17(29-4-3-28-16)9-14(11)22-21(13)26/h5-7,9,12,25H,3-4,8H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyXEFLCBYNVKOCLV-LBPRGKRZSA-N
XLogP1.96
TPSA128.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate with MolForge

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Related Compounds

(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 99990847
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 124917544
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265333
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanamide
CID 110206270

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate (CID 97423920) is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate is COC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The InChIKey is XEFLCBYNVKOCLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19NO8/c1-10-5-15(23)19(25)20(30-10)12(8-18(24)27-2)13-6-11-7-16-17(29-4-3-28-16)9-14(11)22-21(13)26/h5-7,9,12,25H,3-4,8H2,1-2H3,(H,22,26)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate has a molecular weight of 413.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate is sourced from PubChem (CID 97423920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).