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

C19H23NO8 — CID 11682632

IUPACN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C19H23NO8/c1-9(21)20-12-7-10-5-6-11(8-13(10)27-17(12)24)26-18-15(23)14(22)16(25-4)19(2,3)28-18/h5-8,14-16,18,22-23H,1-4H3,(H,20,21)/t14-,15+,16+,18+/m0/s1
InChIKeyXIIBGBGDPWRIPK-BVIKNXMNSA-N
MW393.39 g/mol
LogP1.00
Rot. Bonds4

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

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide (PubChem CID 11682632) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
PubChem CID11682632
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C19H23NO8/c1-9(21)20-12-7-10-5-6-11(8-13(10)27-17(12)24)26-18-15(23)14(22)16(25-4)19(2,3)28-18/h5-8,14-16,18,22-23H,1-4H3,(H,20,21)/t14-,15+,16+,18+/m0/s1
InChIKeyXIIBGBGDPWRIPK-BVIKNXMNSA-N
XLogP1.00
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide (CID 11682632) is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
The InChIKey is XIIBGBGDPWRIPK-BVIKNXMNSA-N. The full InChI is InChI=1S/C19H23NO8/c1-9(21)20-12-7-10-5-6-11(8-13(10)27-17(12)24)26-18-15(23)14(22)16(25-4)19(2,3)28-18/h5-8,14-16,18,22-23H,1-4H3,(H,20,21)/t14-,15+,16+,18+/m0/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide?
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide has a molecular weight of 393.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide is sourced from PubChem (CID 11682632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).