(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H23NO10 — CID 6452798

IUPAC(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H23NO10/c1-18(2)14(7-5-4-6-8(12(7)29-18)26-17(25)19-3)28-16-11(22)9(20)10(21)13(27-16)15(23)24/h4-6,9-11,13-14,16,20-22H,1-3H3,(H,19,25)(H,23,24)/t9-,10-,11+,13-,14?,16-/m0/s1
InChIKeyJAUPTGQCXVSCAD-SLHFSMBRSA-N
MW413.38 g/mol
LogP-0.47
Rot. Bonds4

About (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 6452798) has the molecular formula C18H23NO10 and a molecular weight of 413.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID6452798
Molecular FormulaC18H23NO10
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H23NO10/c1-18(2)14(7-5-4-6-8(12(7)29-18)26-17(25)19-3)28-16-11(22)9(20)10(21)13(27-16)15(23)24/h4-6,9-11,13-14,16,20-22H,1-3H3,(H,19,25)(H,23,24)/t9-,10-,11+,13-,14?,16-/m0/s1
InChIKeyJAUPTGQCXVSCAD-SLHFSMBRSA-N
XLogP-0.47
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 6452798) is (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC(=O)Oc1cccc2c1OC(C)(C)C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JAUPTGQCXVSCAD-SLHFSMBRSA-N. The full InChI is InChI=1S/C18H23NO10/c1-18(2)14(7-5-4-6-8(12(7)29-18)26-17(25)19-3)28-16-11(22)9(20)10(21)13(27-16)15(23)24/h4-6,9-11,13-14,16,20-22H,1-3H3,(H,19,25)(H,23,24)/t9-,10-,11+,13-,14?,16-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of -0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 6452798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).