(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid

C13H21NO8 — CID 101196954

IUPAC(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid
SMILESCO[C@@]1(C)O[C@@H]2/C(=N\O)C[C@@](O)(C(=O)O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H21NO8/c1-11(19-3)12(2,20-4)22-9-7(14-18)5-13(17,10(15)16)6-8(9)21-11/h8-9,17-18H,5-6H2,1-4H3,(H,15,16)/b14-7-/t8-,9-,11+,12+,13+/m1/s1
InChIKeyOEBLVWVEYHDGKY-HSYQYAKPSA-N
MW319.31 g/mol
LogP-0.06
Rot. Bonds3

About (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid

(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid (PubChem CID 101196954) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid
PubChem CID101196954
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid
SMILESCO[C@@]1(C)O[C@@H]2/C(=N\O)C[C@@](O)(C(=O)O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H21NO8/c1-11(19-3)12(2,20-4)22-9-7(14-18)5-13(17,10(15)16)6-8(9)21-11/h8-9,17-18H,5-6H2,1-4H3,(H,15,16)/b14-7-/t8-,9-,11+,12+,13+/m1/s1
InChIKeyOEBLVWVEYHDGKY-HSYQYAKPSA-N
XLogP-0.06
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 10937288
methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 11353707
methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58215513
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
(3E)-3-methoxyimino-1,4-dimethylcyclopentane-1-carboxylic acid
CID 102568719
[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
CID 101412436
(2S,3R)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11515589
but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)hydroxylamine;methoxymethane
CID 173327994
(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
CID 25099103
(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione
CID 11433635
methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid?
The IUPAC name of (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid (CID 101196954) is (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid?
The canonical SMILES for (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid is CO[C@@]1(C)O[C@@H]2/C(=N\O)C[C@@](O)(C(=O)O)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid?
The InChIKey is OEBLVWVEYHDGKY-HSYQYAKPSA-N. The full InChI is InChI=1S/C13H21NO8/c1-11(19-3)12(2,20-4)22-9-7(14-18)5-13(17,10(15)16)6-8(9)21-11/h8-9,17-18H,5-6H2,1-4H3,(H,15,16)/b14-7-/t8-,9-,11+,12+,13+/m1/s1.
What are the key properties of (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid?
(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid is sourced from PubChem (CID 101196954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).