2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

C24H33NO9 — CID 51444310

IUPAC2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESC=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C
InChIInChI=1S/C24H33NO9/c1-12(2)11-33-19-7-6-15-13(3)16(24(32)34-23(15)14(19)4)8-20(29)25(5)9-17(27)21(30)22(31)18(28)10-26/h6-7,17-18,21-22,26-28,30-31H,1,8-11H2,2-5H3/t17-,18+,21+,22+/m0/s1
InChIKeyVWPZXYQDJRNVHF-XHIHJMKYSA-N
MW479.53 g/mol
LogP-0.20
Rot. Bonds11

About 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (PubChem CID 51444310) has the molecular formula C24H33NO9 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.

Molecular Properties

Compound Name2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID51444310
Molecular FormulaC24H33NO9
Molecular Weight479.53 g/mol
Exact Mass479.22
IUPAC Name2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESC=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C
InChIInChI=1S/C24H33NO9/c1-12(2)11-33-19-7-6-15-13(3)16(24(32)34-23(15)14(19)4)8-20(29)25(5)9-17(27)21(30)22(31)18(28)10-26/h6-7,17-18,21-22,26-28,30-31H,1,8-11H2,2-5H3/t17-,18+,21+,22+/m0/s1
InChIKeyVWPZXYQDJRNVHF-XHIHJMKYSA-N
XLogP-0.20
TPSA160.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The IUPAC name of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (CID 51444310) is 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.
What is the SMILES notation for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The canonical SMILES for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C.
What is the InChIKey of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The InChIKey is VWPZXYQDJRNVHF-XHIHJMKYSA-N. The full InChI is InChI=1S/C24H33NO9/c1-12(2)11-33-19-7-6-15-13(3)16(24(32)34-23(15)14(19)4)8-20(29)25(5)9-17(27)21(30)22(31)18(28)10-26/h6-7,17-18,21-22,26-28,30-31H,1,8-11H2,2-5H3/t17-,18+,21+,22+/m0/s1.
What are the key properties of 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide has a molecular weight of 479.53 g/mol, XLogP of -0.20, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is sourced from PubChem (CID 51444310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).