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

C18H21NO8 — CID 126563863

IUPAC(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)c1c(C)c(=O)oc2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C18H21NO8/c1-8-15(9(2)22)11-4-3-10(5-14(11)27-18(8)26)19-12(6-20)16(24)17(25)13(23)7-21/h3-6,12-13,16-17,19,21,23-25H,7H2,1-2H3/t12-,13+,16+,17+/m1/s1
InChIKeyNWTUAMWRYPAABU-OQUILHJVSA-N
MW379.37 g/mol
LogP-0.64
Rot. Bonds8

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

(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (PubChem CID 126563863) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
PubChem CID126563863
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)c1c(C)c(=O)oc2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C18H21NO8/c1-8-15(9(2)22)11-4-3-10(5-14(11)27-18(8)26)19-12(6-20)16(24)17(25)13(23)7-21/h3-6,12-13,16-17,19,21,23-25H,7H2,1-2H3/t12-,13+,16+,17+/m1/s1
InChIKeyNWTUAMWRYPAABU-OQUILHJVSA-N
XLogP-0.64
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(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-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
CID 126563858
(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
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
CID 118450168
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
4-acetyl-6-(1-benzofuran-2-yl)-3-methyl-5-propan-2-ylpyran-2-one
CID 150703761
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 140877823

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (CID 126563863) is (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is CC(=O)c1c(C)c(=O)oc2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12.
What is the InChIKey of (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is NWTUAMWRYPAABU-OQUILHJVSA-N. The full InChI is InChI=1S/C18H21NO8/c1-8-15(9(2)22)11-4-3-10(5-14(11)27-18(8)26)19-12(6-20)16(24)17(25)13(23)7-21/h3-6,12-13,16-17,19,21,23-25H,7H2,1-2H3/t12-,13+,16+,17+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 379.37 g/mol, XLogP of -0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 126563863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).