(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid

C18H21NO10 — CID 56842916

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid
SMILESCNC(=O)Oc1cccc2c1C=CC(O)C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H21NO10/c1-19-18(26)27-10-4-2-3-8-7(10)5-6-9(20)14(8)28-17-13(23)11(21)12(22)15(29-17)16(24)25/h2-6,9,11-15,17,20-23H,1H3,(H,19,26)(H,24,25)/t9?,11-,12-,13+,14?,15-,17+/m0/s1
InChIKeyHTSCKKJXNVBIAZ-JNGNIORHSA-N
MW411.36 g/mol
LogP-1.26
Rot. Bonds4

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid (PubChem CID 56842916) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid
PubChem CID56842916
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid
SMILESCNC(=O)Oc1cccc2c1C=CC(O)C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H21NO10/c1-19-18(26)27-10-4-2-3-8-7(10)5-6-9(20)14(8)28-17-13(23)11(21)12(22)15(29-17)16(24)25/h2-6,9,11-15,17,20-23H,1H3,(H,19,26)(H,24,25)/t9?,11-,12-,13+,14?,15-,17+/m0/s1
InChIKeyHTSCKKJXNVBIAZ-JNGNIORHSA-N
XLogP-1.26
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid (CID 56842916) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid is CNC(=O)Oc1cccc2c1C=CC(O)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)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is HTSCKKJXNVBIAZ-JNGNIORHSA-N. The full InChI is InChI=1S/C18H21NO10/c1-19-18(26)27-10-4-2-3-8-7(10)5-6-9(20)14(8)28-17-13(23)11(21)12(22)15(29-17)16(24)25/h2-6,9,11-15,17,20-23H,1H3,(H,19,26)(H,24,25)/t9?,11-,12-,13+,14?,15-,17+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 411.36 g/mol, XLogP of -1.26, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-(methylcarbamoyloxy)-1,2-dihydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 56842916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).