(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal

C17H21NO7 — CID 126563825

IUPAC(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCc1c(C)c2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2oc1=O
InChIInChI=1S/C17H21NO7/c1-8-9(2)17(24)25-14-5-10(3-4-11(8)14)18-12(6-19)15(22)16(23)13(21)7-20/h3-6,12-13,15-16,18,20-23H,7H2,1-2H3/t12-,13+,15+,16+/m0/s1
InChIKeyOUNGJPDZNUBITG-SJXGUFTOSA-N
MW351.36 g/mol
LogP-0.54
Rot. Bonds7

About (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal

(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (PubChem CID 126563825) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
PubChem CID126563825
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCc1c(C)c2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2oc1=O
InChIInChI=1S/C17H21NO7/c1-8-9(2)17(24)25-14-5-10(3-4-11(8)14)18-12(6-19)15(22)16(23)13(21)7-20/h3-6,12-13,15-16,18,20-23H,7H2,1-2H3/t12-,13+,15+,16+/m0/s1
InChIKeyOUNGJPDZNUBITG-SJXGUFTOSA-N
XLogP-0.54
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563863
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
CID 126563814
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
CID 126563812
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
CID 118450168
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563820
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563973
7-(benzylamino)-3,4-dimethylchromen-2-one
CID 10826534
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 140877823
4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
CID 170712521

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (CID 126563825) is (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is Cc1c(C)c2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2oc1=O.
What is the InChIKey of (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is OUNGJPDZNUBITG-SJXGUFTOSA-N. The full InChI is InChI=1S/C17H21NO7/c1-8-9(2)17(24)25-14-5-10(3-4-11(8)14)18-12(6-19)15(22)16(23)13(21)7-20/h3-6,12-13,15-16,18,20-23H,7H2,1-2H3/t12-,13+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 351.36 g/mol, XLogP of -0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 126563825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).