7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one

C25H27NO8 — CID 58214726

IUPAC7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4ccncc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H27NO8/c1-13-18(32-24-20(29)19(28)22(31-4)25(2,3)34-24)6-5-15-11-16(23(30)33-21(13)15)12-17(27)14-7-9-26-10-8-14/h5-11,19-20,22,24,28-29H,12H2,1-4H3/t19-,20+,22+,24+/m0/s1
InChIKeyZMQRVAZTAMUFHZ-LNGMVNIQSA-N
MW469.49 g/mol
LogP2.17
Rot. Bonds6

About 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one (PubChem CID 58214726) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
PubChem CID58214726
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4ccncc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H27NO8/c1-13-18(32-24-20(29)19(28)22(31-4)25(2,3)34-24)6-5-15-11-16(23(30)33-21(13)15)12-17(27)14-7-9-26-10-8-14/h5-11,19-20,22,24,28-29H,12H2,1-4H3/t19-,20+,22+,24+/m0/s1
InChIKeyZMQRVAZTAMUFHZ-LNGMVNIQSA-N
XLogP2.17
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one with MolForge

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Related Compounds

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
CID 58214572
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585
7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one
CID 123359960
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
CID 74332938
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
CID 74317412
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155
[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 123221005
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-phenacylchromen-2-one
CID 122597655
cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
CID 139935419
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[3-(4-methoxyphenyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 159356373

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one?
The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one (CID 58214726) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one.
What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one?
The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4ccncc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one?
The InChIKey is ZMQRVAZTAMUFHZ-LNGMVNIQSA-N. The full InChI is InChI=1S/C25H27NO8/c1-13-18(32-24-20(29)19(28)22(31-4)25(2,3)34-24)6-5-15-11-16(23(30)33-21(13)15)12-17(27)14-7-9-26-10-8-14/h5-11,19-20,22,24,28-29H,12H2,1-4H3/t19-,20+,22+,24+/m0/s1.
What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one?
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one has a molecular weight of 469.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one is sourced from PubChem (CID 58214726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).