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

C22H25NO9 — CID 125122564

IUPAC(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C22H25NO9/c1-11-9-15(24)18(22(27)32-11)13(10-17(25)23-14-7-8-31-21(14)26)12-5-6-16(28-2)20(30-4)19(12)29-3/h5-6,9,13-14,24H,7-8,10H2,1-4H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyLOHDEIJWLQIHAE-KBPBESRZSA-N
MW447.44 g/mol
LogP1.63
Rot. Bonds8

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

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125122564) has the molecular formula C22H25NO9 and a molecular weight of 447.44 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125122564
Molecular FormulaC22H25NO9
Molecular Weight447.44 g/mol
Exact Mass447.15
IUPAC Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C22H25NO9/c1-11-9-15(24)18(22(27)32-11)13(10-17(25)23-14-7-8-31-21(14)26)12-5-6-16(28-2)20(30-4)19(12)29-3/h5-6,9,13-14,24H,7-8,10H2,1-4H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyLOHDEIJWLQIHAE-KBPBESRZSA-N
XLogP1.63
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122432
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(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
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(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
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 124891209

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide (CID 125122564) is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is LOHDEIJWLQIHAE-KBPBESRZSA-N. The full InChI is InChI=1S/C22H25NO9/c1-11-9-15(24)18(22(27)32-11)13(10-17(25)23-14-7-8-31-21(14)26)12-5-6-16(28-2)20(30-4)19(12)29-3/h5-6,9,13-14,24H,7-8,10H2,1-4H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide?
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 447.44 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125122564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).