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

C23H25NO7S — CID 40899779

IUPAC2-(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
SMILESCc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C23H25NO7S/c1-11-14-7-16-13-5-3-4-6-19(13)30-22(16)12(2)21(14)31-23(27)15(11)8-20(26)24-17-9-32(28,29)10-18(17)25/h7,17-18,25H,3-6,8-10H2,1-2H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyPKGMIPKHHTWFMG-QZTJIDSGSA-N
MW459.52 g/mol
LogP1.85
Rot. Bonds3

About 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

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 (PubChem CID 40899779) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID40899779
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name2-(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
SMILESCc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C23H25NO7S/c1-11-14-7-16-13-5-3-4-6-19(13)30-22(16)12(2)21(14)31-23(27)15(11)8-20(26)24-17-9-32(28,29)10-18(17)25/h7,17-18,25H,3-6,8-10H2,1-2H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyPKGMIPKHHTWFMG-QZTJIDSGSA-N
XLogP1.85
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851189
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 4967955
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41025248
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 71584254
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
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 52905204
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
3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium
CID 7096664
3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 73399959
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4.
What is the InChIKey of 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?
The InChIKey is PKGMIPKHHTWFMG-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-11-14-7-16-13-5-3-4-6-19(13)30-22(16)12(2)21(14)31-23(27)15(11)8-20(26)24-17-9-32(28,29)10-18(17)25/h7,17-18,25H,3-6,8-10H2,1-2H3,(H,24,26)/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.52 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40899779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).