(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid

C13H20O7 — CID 162407450

IUPAC(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O)C=C(C(=O)O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-10-8(14)5-7(11(15)16)6-9(10)19-12/h5,8-10,14H,6H2,1-4H3,(H,15,16)/t8-,9-,10-,12+,13+/m1/s1
InChIKeyVOIIIPPCNUZCNQ-JKKYPKHBSA-N
MW288.30 g/mol
LogP0.27
Rot. Bonds3

About (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid

(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 162407450) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid
PubChem CID162407450
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O)C=C(C(=O)O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-10-8(14)5-7(11(15)16)6-9(10)19-12/h5,8-10,14H,6H2,1-4H3,(H,15,16)/t8-,9-,10-,12+,13+/m1/s1
InChIKeyVOIIIPPCNUZCNQ-JKKYPKHBSA-N
XLogP0.27
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid (CID 162407450) is (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid is CO[C@@]1(C)O[C@@H]2[C@H](O)C=C(C(=O)O)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is VOIIIPPCNUZCNQ-JKKYPKHBSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-10-8(14)5-7(11(15)16)6-9(10)19-12/h5,8-10,14H,6H2,1-4H3,(H,15,16)/t8-,9-,10-,12+,13+/m1/s1.
What are the key properties of (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid?
(2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 162407450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).