(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

C7H12O8S — CID 129316474

IUPAC(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
SMILESO=S1(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKeyZCXRKCCKXOHKLN-XQCVOTFFSA-N
MW256.23 g/mol
LogP-3.28
Rot. Bonds1

About (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol (PubChem CID 129316474) has the molecular formula C7H12O8S and a molecular weight of 256.23 g/mol. Its IUPAC name is (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol.

Molecular Properties

Compound Name(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
PubChem CID129316474
Molecular FormulaC7H12O8S
Molecular Weight256.23 g/mol
Exact Mass256.03
IUPAC Name(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
SMILESO=S1(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKeyZCXRKCCKXOHKLN-XQCVOTFFSA-N
XLogP-3.28
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-3.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol?
The IUPAC name of (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol (CID 129316474) is (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol.
What is the SMILES notation for (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol?
The canonical SMILES for (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol is O=S1(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol?
The InChIKey is ZCXRKCCKXOHKLN-XQCVOTFFSA-N. The full InChI is InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1.
What are the key properties of (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol?
(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol has a molecular weight of 256.23 g/mol, XLogP of -3.28, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol is sourced from PubChem (CID 129316474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).