[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate

C20H24N2O9 — CID 89138136

IUPAC[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
SMILESCO[C@@H]1[C@H](O)C(OC(N)=O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C20H24N2O9/c1-9(23)22-12-7-10-5-6-11(8-13(10)29-17(12)25)28-18-15(30-19(21)26)14(24)16(27-4)20(2,3)31-18/h5-8,14-16,18,24H,1-4H3,(H2,21,26)(H,22,23)/t14-,15?,16-,18-/m1/s1
InChIKeyFLCMRLMYIRICFC-ZXWBDNALSA-N
MW436.42 g/mol
LogP1.10
Rot. Bonds5

About [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate

[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate (PubChem CID 89138136) has the molecular formula C20H24N2O9 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
PubChem CID89138136
Molecular FormulaC20H24N2O9
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
SMILESCO[C@@H]1[C@H](O)C(OC(N)=O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C20H24N2O9/c1-9(23)22-12-7-10-5-6-11(8-13(10)29-17(12)25)28-18-15(30-19(21)26)14(24)16(27-4)20(2,3)31-18/h5-8,14-16,18,24H,1-4H3,(H2,21,26)(H,22,23)/t14-,15?,16-,18-/m1/s1
InChIKeyFLCMRLMYIRICFC-ZXWBDNALSA-N
XLogP1.10
TPSA159.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
CID 88582950
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 58214575
[(4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 118343786
[(3R)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 59513394
[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 160734002
[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158489704
7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
CID 59513388
[5-(3-acetamido-2-oxochromen-7-yl)oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 76653263
[(2R,4S,5R)-4-hydroxy-2,5-dimethoxy-6,6-dimethyloxan-3-yl] carbamate
CID 70949660
[(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770546
[(4R,5S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 118343785

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate?
The IUPAC name of [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate (CID 89138136) is [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate.
What is the SMILES notation for [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate?
The canonical SMILES for [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate is CO[C@@H]1[C@H](O)C(OC(N)=O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate?
The InChIKey is FLCMRLMYIRICFC-ZXWBDNALSA-N. The full InChI is InChI=1S/C20H24N2O9/c1-9(23)22-12-7-10-5-6-11(8-13(10)29-17(12)25)28-18-15(30-19(21)26)14(24)16(27-4)20(2,3)31-18/h5-8,14-16,18,24H,1-4H3,(H2,21,26)(H,22,23)/t14-,15?,16-,18-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate?
[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate has a molecular weight of 436.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate is sourced from PubChem (CID 89138136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).