methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate

C24H31NO5 — CID 98140386

IUPACmethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2oc1=O
InChIInChI=1S/C24H31NO5/c1-14-16-6-7-19(26)18(21(16)30-22(28)17(14)8-20(27)29-5)11-25-13-24(4)10-15(25)9-23(2,3)12-24/h6-7,15,26H,8-13H2,1-5H3/t15-,24+/m0/s1
InChIKeyFMZMZERQRMDNSC-IZHWHUGBSA-N
MW413.51 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate

methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate (PubChem CID 98140386) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate
PubChem CID98140386
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2oc1=O
InChIInChI=1S/C24H31NO5/c1-14-16-6-7-19(26)18(21(16)30-22(28)17(14)8-20(27)29-5)11-25-13-24(4)10-15(25)9-23(2,3)12-24/h6-7,15,26H,8-13H2,1-5H3/t15-,24+/m0/s1
InChIKeyFMZMZERQRMDNSC-IZHWHUGBSA-N
XLogP3.92
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate with MolForge

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Related Compounds

7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 71754427
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-3-yl]acetate
CID 71754535
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
CID 97045626
methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 6603244
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
CID 20991300
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 98140291
methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913762
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
CID 135638511

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate (CID 98140386) is methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(O)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2oc1=O.
What is the InChIKey of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate?
The InChIKey is FMZMZERQRMDNSC-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H31NO5/c1-14-16-6-7-19(26)18(21(16)30-22(28)17(14)8-20(27)29-5)11-25-13-24(4)10-15(25)9-23(2,3)12-24/h6-7,15,26H,8-13H2,1-5H3/t15-,24+/m0/s1.
What are the key properties of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate?
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate has a molecular weight of 413.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate is sourced from PubChem (CID 98140386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).