N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

C18H19NO6 — CID 40854906

IUPACN-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1coc2cc3oc(=O)c(CC(=O)NC[C@H](O)CO)c(C)c3cc12
InChIInChI=1S/C18H19NO6/c1-9-8-24-15-5-16-13(3-12(9)15)10(2)14(18(23)25-16)4-17(22)19-6-11(21)7-20/h3,5,8,11,20-21H,4,6-7H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyFIHDTINUMCECJV-NSHDSACASA-N
MW345.35 g/mol
LogP1.17
Rot. Bonds5

About N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (PubChem CID 40854906) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
PubChem CID40854906
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1coc2cc3oc(=O)c(CC(=O)NC[C@H](O)CO)c(C)c3cc12
InChIInChI=1S/C18H19NO6/c1-9-8-24-15-5-16-13(3-12(9)15)10(2)14(18(23)25-16)4-17(22)19-6-11(21)7-20/h3,5,8,11,20-21H,4,6-7H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyFIHDTINUMCECJV-NSHDSACASA-N
XLogP1.17
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 4837362
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770
(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 11862591
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzamide
CID 4869567
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4839811
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(1-methylindol-3-yl)ethyl]acetamide
CID 127253767
N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
N-(2-hydroxybutyl)-3-(3-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 157334787

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (CID 40854906) is N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is Cc1coc2cc3oc(=O)c(CC(=O)NC[C@H](O)CO)c(C)c3cc12.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The InChIKey is FIHDTINUMCECJV-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO6/c1-9-8-24-15-5-16-13(3-12(9)15)10(2)14(18(23)25-16)4-17(22)19-6-11(21)7-20/h3,5,8,11,20-21H,4,6-7H2,1-2H3,(H,19,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide has a molecular weight of 345.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is sourced from PubChem (CID 40854906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).