N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide

C19H23NO7 — CID 58214575

IUPACN-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C19H23NO7/c1-9-15(22)16(23)18(27-19(9,3)4)25-12-6-5-11-7-13(20-10(2)21)17(24)26-14(11)8-12/h5-9,15-16,18,22-23H,1-4H3,(H,20,21)/t9-,15-,16+,18?/m1/s1
InChIKeyZMLNXNVECCYYEE-FXKNVWIBSA-N
MW377.39 g/mol
LogP1.62
Rot. Bonds3

About N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide

N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide (PubChem CID 58214575) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
PubChem CID58214575
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC NameN-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C19H23NO7/c1-9-15(22)16(23)18(27-19(9,3)4)25-12-6-5-11-7-13(20-10(2)21)17(24)26-14(11)8-12/h5-9,15-16,18,22-23H,1-4H3,(H,20,21)/t9-,15-,16+,18?/m1/s1
InChIKeyZMLNXNVECCYYEE-FXKNVWIBSA-N
XLogP1.62
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydro-2H-pyran-2-yloxy)-8-methyl-2-oxo-2H-chromen-3-yl)acetamide
CID 44123781
N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydro-2H-pyran-2-yloxy)-2-oxo-2H-chromen-3-yl)acetamide
CID 11682632
N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]octanediamide
CID 16091871
N-[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 44432044
N,N'-bis[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
CID 46229545
N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]octanediamide
CID 53324692
(E)-N,N'-bis[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
CID 56668543
N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-N-[7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]hexanediamide
CID 56670071
(E)-N,N'-bis[7-[(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]oct-4-enediamide
CID 56682089
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide
CID 155524380
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide
CID 155528857
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide
CID 155531712

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The IUPAC name of N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide (CID 58214575) is N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide.
What is the SMILES notation for N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The canonical SMILES for N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide is CC(=O)Nc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H](O)[C@@H]3O)cc2oc1=O.
What is the InChIKey of N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The InChIKey is ZMLNXNVECCYYEE-FXKNVWIBSA-N. The full InChI is InChI=1S/C19H23NO7/c1-9-15(22)16(23)18(27-19(9,3)4)25-12-6-5-11-7-13(20-10(2)21)17(24)26-14(11)8-12/h5-9,15-16,18,22-23H,1-4H3,(H,20,21)/t9-,15-,16+,18?/m1/s1.
What are the key properties of N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide has a molecular weight of 377.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide is sourced from PubChem (CID 58214575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).