(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid

C8H10O8 — CID 122399437

IUPAC(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid
SMILESO=C(O)[C@H]1OCO[C@@H]2[C@H]1OCO[C@@H]2C(=O)O
InChIInChI=1S/C8H10O8/c9-7(10)5-4-3(13-1-15-5)6(8(11)12)16-2-14-4/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m1/s1
InChIKeyBMIGKNLZZFLFER-ZXXMMSQZSA-N
MW234.16 g/mol
LogP-1.36
Rot. Bonds2

About (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid

(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid (PubChem CID 122399437) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid
PubChem CID122399437
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid
SMILESO=C(O)[C@H]1OCO[C@@H]2[C@H]1OCO[C@@H]2C(=O)O
InChIInChI=1S/C8H10O8/c9-7(10)5-4-3(13-1-15-5)6(8(11)12)16-2-14-4/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m1/s1
InChIKeyBMIGKNLZZFLFER-ZXXMMSQZSA-N
XLogP-1.36
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-aminooxetane-2-carboxylic acid
CID 55273860
3-aminooxolane-2-carboxylic acid
CID 53421314
5-(2-methylpropylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 123573131
(2R,3R)-3-aminooxolane-2-carboxylic acid;hydrochloride
CID 170912384
CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
(2R)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 138535006
(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
dimethyl 4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4,6-dicarboxylate
CID 67190469
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
(4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11048613

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid?
The IUPAC name of (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid (CID 122399437) is (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid.
What is the SMILES notation for (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid?
The canonical SMILES for (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid is O=C(O)[C@H]1OCO[C@@H]2[C@H]1OCO[C@@H]2C(=O)O.
What is the InChIKey of (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid?
The InChIKey is BMIGKNLZZFLFER-ZXXMMSQZSA-N. The full InChI is InChI=1S/C8H10O8/c9-7(10)5-4-3(13-1-15-5)6(8(11)12)16-2-14-4/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+,6+/m1/s1.
What are the key properties of (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid?
(4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8S,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid is sourced from PubChem (CID 122399437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).