(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione

C18H21NO8 — CID 123284313

IUPAC(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione
SMILESCc1cc(=O)oc2cc(CC(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO)ccc12
InChIInChI=1S/C18H21NO8/c1-8-4-14(23)27-13-6-9(2-3-10(8)13)5-11(21)16(24)15(19)18(26)17(25)12(22)7-20/h2-4,6,12,15,17-18,20,22,25-26H,5,7,19H2,1H3/t12-,15+,17-,18-/m1/s1
InChIKeySTHRSGCHBBDQJC-UOAMXJAYSA-N
MW379.37 g/mol
LogP-1.82
Rot. Bonds8

About (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione

(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione (PubChem CID 123284313) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione.

Molecular Properties

Compound Name(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione
PubChem CID123284313
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione
SMILESCc1cc(=O)oc2cc(CC(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO)ccc12
InChIInChI=1S/C18H21NO8/c1-8-4-14(23)27-13-6-9(2-3-10(8)13)5-11(21)16(24)15(19)18(26)17(25)12(22)7-20/h2-4,6,12,15,17-18,20,22,25-26H,5,7,19H2,1H3/t12-,15+,17-,18-/m1/s1
InChIKeySTHRSGCHBBDQJC-UOAMXJAYSA-N
XLogP-1.82
TPSA171.29 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 ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
7-ethyl-4-methylchromen-2-one
CID 5160585
7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
CID 156779613
2-aminoacetic acid;7-amino-4-methylchromen-2-one;hydrochloride
CID 87630650
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
N-(4-methyl-2-oxochromen-7-yl)-2-naphthalen-2-ylacetamide
CID 26878478
7-amino-4-methylchromen-2-one;(2S)-2-amino-4-methylpentanoic acid
CID 87290425
7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
CID 174593861
N-methyl-3-[methyl-[(4-methyl-2-oxochromen-7-yl)methyl]amino]butanamide
CID 56709335
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione?
The IUPAC name of (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione (CID 123284313) is (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione.
What is the SMILES notation for (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione?
The canonical SMILES for (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione is Cc1cc(=O)oc2cc(CC(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO)ccc12.
What is the InChIKey of (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione?
The InChIKey is STHRSGCHBBDQJC-UOAMXJAYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-8-4-14(23)27-13-6-9(2-3-10(8)13)5-11(21)16(24)15(19)18(26)17(25)12(22)7-20/h2-4,6,12,15,17-18,20,22,25-26H,5,7,19H2,1H3/t12-,15+,17-,18-/m1/s1.
What are the key properties of (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione?
(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione has a molecular weight of 379.37 g/mol, XLogP of -1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione is sourced from PubChem (CID 123284313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).