(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid

C18H19NO12 — CID 141203968

IUPAC(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)O
InChIInChI=1S/C18H19NO12/c1-8(20)28-13-14(29-9(2)21)16(30-10(3)22)18(25,31-15(13)17(23)24)11-4-6-12(7-5-11)19(26)27/h4-7,13-16,25H,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m0/s1
InChIKeyVNUGFPPXOPHBFU-YXISZKLHSA-N
MW441.35 g/mol
LogP0.02
Rot. Bonds6

About (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid (PubChem CID 141203968) has the molecular formula C18H19NO12 and a molecular weight of 441.35 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
PubChem CID141203968
Molecular FormulaC18H19NO12
Molecular Weight441.35 g/mol
Exact Mass441.09
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)O
InChIInChI=1S/C18H19NO12/c1-8(20)28-13-14(29-9(2)21)16(30-10(3)22)18(25,31-15(13)17(23)24)11-4-6-12(7-5-11)19(26)27/h4-7,13-16,25H,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m0/s1
InChIKeyVNUGFPPXOPHBFU-YXISZKLHSA-N
XLogP0.02
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid (CID 141203968) is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid?
The InChIKey is VNUGFPPXOPHBFU-YXISZKLHSA-N. The full InChI is InChI=1S/C18H19NO12/c1-8(20)28-13-14(29-9(2)21)16(30-10(3)22)18(25,31-15(13)17(23)24)11-4-6-12(7-5-11)19(26)27/h4-7,13-16,25H,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid has a molecular weight of 441.35 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid is sourced from PubChem (CID 141203968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).