N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C21H23NO7S — CID 40816550

IUPACN-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c3cc2c1C
InChIInChI=1S/C21H23NO7S/c1-10-12(3)28-18-7-19-15(6-14(10)18)11(2)13(21(25)29-19)4-5-20(24)22-16-8-30(26,27)9-17(16)23/h6-7,16-17,23H,4-5,8-9H2,1-3H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyCWLPYTGPRICPQL-IRXDYDNUSA-N
MW433.48 g/mol
LogP1.67
Rot. Bonds4

About N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 40816550) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID40816550
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC NameN-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2cc3oc(=O)c(CCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c3cc2c1C
InChIInChI=1S/C21H23NO7S/c1-10-12(3)28-18-7-19-15(6-14(10)18)11(2)13(21(25)29-19)4-5-20(24)22-16-8-30(26,27)9-17(16)23/h6-7,16-17,23H,4-5,8-9H2,1-3H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyCWLPYTGPRICPQL-IRXDYDNUSA-N
XLogP1.67
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 40816138
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41010435
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanamide
CID 41009923
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 40899779
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41025248
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4965984

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 40816550) is N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c3cc2c1C.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is CWLPYTGPRICPQL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-10-12(3)28-18-7-19-15(6-14(10)18)11(2)13(21(25)29-19)4-5-20(24)22-16-8-30(26,27)9-17(16)23/h6-7,16-17,23H,4-5,8-9H2,1-3H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 433.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 40816550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).