7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide

C17H19NO9 — CID 118297625

IUPAC7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)c(=O)oc2c1
InChIInChI=1S/C17H19NO9/c1-25-8-3-2-7-4-9(16(23)26-10(7)5-8)15(22)18-12-14(21)13(20)11(6-19)27-17(12)24/h2-5,11-14,17,19-21,24H,6H2,1H3,(H,18,22)/t11?,12-,13+,14?,17?/m0/s1
InChIKeySWTWUYFLJOTPEH-AVPXTBEDSA-N
MW381.34 g/mol
LogP-1.67
Rot. Bonds4

About 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide

7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide (PubChem CID 118297625) has the molecular formula C17H19NO9 and a molecular weight of 381.34 g/mol. Its IUPAC name is 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
PubChem CID118297625
Molecular FormulaC17H19NO9
Molecular Weight381.34 g/mol
Exact Mass381.11
IUPAC Name7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)c(=O)oc2c1
InChIInChI=1S/C17H19NO9/c1-25-8-3-2-7-4-9(16(23)26-10(7)5-8)15(22)18-12-14(21)13(20)11(6-19)27-17(12)24/h2-5,11-14,17,19-21,24H,6H2,1H3,(H,18,22)/t11?,12-,13+,14?,17?/m0/s1
InChIKeySWTWUYFLJOTPEH-AVPXTBEDSA-N
XLogP-1.67
TPSA158.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 123155556
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
CID 12876174
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145201618
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?
The IUPAC name of 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide (CID 118297625) is 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide.
What is the SMILES notation for 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?
The canonical SMILES for 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide is COc1ccc2cc(C(=O)N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?
The InChIKey is SWTWUYFLJOTPEH-AVPXTBEDSA-N. The full InChI is InChI=1S/C17H19NO9/c1-25-8-3-2-7-4-9(16(23)26-10(7)5-8)15(22)18-12-14(21)13(20)11(6-19)27-17(12)24/h2-5,11-14,17,19-21,24H,6H2,1H3,(H,18,22)/t11?,12-,13+,14?,17?/m0/s1.
What are the key properties of 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?
7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide has a molecular weight of 381.34 g/mol, XLogP of -1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide is sourced from PubChem (CID 118297625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).