(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate

C16H18NO7- — CID 7285360

IUPAC(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate
SMILESCOC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)[O-]
InChIInChI=1S/C16H19NO7/c1-21-11-7-5-10(6-8-11)13(12(9-17)14(18)19)16(23-3,24-4)15(20)22-2/h5-8,12-13H,1-4H3,(H,18,19)/p-1/t12-,13-/m1/s1
InChIKeyHGKSIAYIAGUPIA-CHWSQXEVSA-M
MW336.32 g/mol
LogP-0.17
Rot. Bonds8

About (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate

(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate (PubChem CID 7285360) has the molecular formula C16H18NO7- and a molecular weight of 336.32 g/mol. Its IUPAC name is (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Name(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate
PubChem CID7285360
Molecular FormulaC16H18NO7-
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate
SMILESCOC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)[O-]
InChIInChI=1S/C16H19NO7/c1-21-11-7-5-10(6-8-11)13(12(9-17)14(18)19)16(23-3,24-4)15(20)22-2/h5-8,12-13H,1-4H3,(H,18,19)/p-1/t12-,13-/m1/s1
InChIKeyHGKSIAYIAGUPIA-CHWSQXEVSA-M
XLogP-0.17
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(furan-2-yl)-4,4,5-trimethoxy-5-oxopentanoate
CID 78468600
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
CID 140565006
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
2-(4-methoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 82470540
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
CID 12644572
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate?
The IUPAC name of (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate (CID 7285360) is (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate.
What is the SMILES notation for (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate?
The canonical SMILES for (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate is COC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate?
The InChIKey is HGKSIAYIAGUPIA-CHWSQXEVSA-M. The full InChI is InChI=1S/C16H19NO7/c1-21-11-7-5-10(6-8-11)13(12(9-17)14(18)19)16(23-3,24-4)15(20)22-2/h5-8,12-13H,1-4H3,(H,18,19)/p-1/t12-,13-/m1/s1.
What are the key properties of (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate?
(2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate has a molecular weight of 336.32 g/mol, XLogP of -0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-cyano-4,4,5-trimethoxy-3-(4-methoxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 7285360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).