(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

C22H27NO9S — CID 125123924

IUPAC(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C22H27NO9S/c1-12-9-16(24)19(22(26)32-12)15(10-18(25)23-13-7-8-33(27,28)11-13)14-5-6-17(29-2)21(31-4)20(14)30-3/h5-6,9,13,15,24H,7-8,10-11H2,1-4H3,(H,23,25)/t13-,15+/m0/s1
InChIKeyPZQUIBGZSKLTMD-DZGCQCFKSA-N
MW481.52 g/mol
LogP1.50
Rot. Bonds8

About (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125123924) has the molecular formula C22H27NO9S and a molecular weight of 481.52 g/mol. Its IUPAC name is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125123924
Molecular FormulaC22H27NO9S
Molecular Weight481.52 g/mol
Exact Mass481.14
IUPAC Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C22H27NO9S/c1-12-9-16(24)19(22(26)32-12)15(10-18(25)23-13-7-8-33(27,28)11-13)14-5-6-17(29-2)21(31-4)20(14)30-3/h5-6,9,13,15,24H,7-8,10-11H2,1-4H3,(H,23,25)/t13-,15+/m0/s1
InChIKeyPZQUIBGZSKLTMD-DZGCQCFKSA-N
XLogP1.50
TPSA141.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 97266226
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 97263648
N-(1,1-dioxothiolan-3-yl)-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 71701218
(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
CID 97266642
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 91637148

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (CID 125123924) is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is PZQUIBGZSKLTMD-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H27NO9S/c1-12-9-16(24)19(22(26)32-12)15(10-18(25)23-13-7-8-33(27,28)11-13)14-5-6-17(29-2)21(31-4)20(14)30-3/h5-6,9,13,15,24H,7-8,10-11H2,1-4H3,(H,23,25)/t13-,15+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 481.52 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125123924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).