[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate

C10H14Cl2O7 — CID 174900465

IUPAC[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate
SMILESCC1OC[C@H]2O[C@@H](OC(=O)C(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C10H14Cl2O7/c1-3-16-2-4-7(17-3)5(13)6(14)10(18-4)19-9(15)8(11)12/h3-8,10,13-14H,2H2,1H3/t3?,4-,5-,6-,7-,10+/m1/s1
InChIKeyIOWZATFLOYBJAI-JSIHVUMBSA-N
MW317.12 g/mol
LogP-0.46
Rot. Bonds2

About [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate

[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate (PubChem CID 174900465) has the molecular formula C10H14Cl2O7 and a molecular weight of 317.12 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate
PubChem CID174900465
Molecular FormulaC10H14Cl2O7
Molecular Weight317.12 g/mol
Exact Mass316.01
IUPAC Name[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate
SMILESCC1OC[C@H]2O[C@@H](OC(=O)C(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C10H14Cl2O7/c1-3-16-2-4-7(17-3)5(13)6(14)10(18-4)19-9(15)8(11)12/h3-8,10,13-14H,2H2,1H3/t3?,4-,5-,6-,7-,10+/m1/s1
InChIKeyIOWZATFLOYBJAI-JSIHVUMBSA-N
XLogP-0.46
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate (CID 174900465) is [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate is CC1OC[C@H]2O[C@@H](OC(=O)C(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate?
The InChIKey is IOWZATFLOYBJAI-JSIHVUMBSA-N. The full InChI is InChI=1S/C10H14Cl2O7/c1-3-16-2-4-7(17-3)5(13)6(14)10(18-4)19-9(15)8(11)12/h3-8,10,13-14H,2H2,1H3/t3?,4-,5-,6-,7-,10+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate?
[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate has a molecular weight of 317.12 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2-dichloroacetate is sourced from PubChem (CID 174900465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).