[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate

C18H25NO9 — CID 56841797

IUPAC[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H25NO9/c1-18(2)15(27-16-13(23)12(22)11(21)10(7-20)25-16)8-5-4-6-9(14(8)28-18)26-17(24)19-3/h4-6,10-13,15-16,20-23H,7H2,1-3H3,(H,19,24)/t10-,11-,12+,13-,15?,16+/m1/s1
InChIKeyYPZXQTUCYJVEKZ-JTHWFKLYSA-N
MW399.40 g/mol
LogP-0.57
Rot. Bonds4

About [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate

[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate (PubChem CID 56841797) has the molecular formula C18H25NO9 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate
PubChem CID56841797
Molecular FormulaC18H25NO9
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H25NO9/c1-18(2)15(27-16-13(23)12(22)11(21)10(7-20)25-16)8-5-4-6-9(14(8)28-18)26-17(24)19-3/h4-6,10-13,15-16,20-23H,7H2,1-3H3,(H,19,24)/t10-,11-,12+,13-,15?,16+/m1/s1
InChIKeyYPZXQTUCYJVEKZ-JTHWFKLYSA-N
XLogP-0.57
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate?
The IUPAC name of [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate (CID 56841797) is [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate.
What is the SMILES notation for [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate?
The canonical SMILES for [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate is CNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate?
The InChIKey is YPZXQTUCYJVEKZ-JTHWFKLYSA-N. The full InChI is InChI=1S/C18H25NO9/c1-18(2)15(27-16-13(23)12(22)11(21)10(7-20)25-16)8-5-4-6-9(14(8)28-18)26-17(24)19-3/h4-6,10-13,15-16,20-23H,7H2,1-3H3,(H,19,24)/t10-,11-,12+,13-,15?,16+/m1/s1.
What are the key properties of [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate?
[2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate has a molecular weight of 399.40 g/mol, XLogP of -0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-7-yl] N-methylcarbamate is sourced from PubChem (CID 56841797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).