methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate

C10H16O6 — CID 125036222

IUPACmethyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@@H]21
InChIInChI=1S/C10H16O6/c1-5-13-4-7-8(15-5)9(10(11)12-3)16-6(2)14-7/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyVCNDSEBAIZTAPL-JTPBWFLFSA-N
MW232.23 g/mol
LogP0.05
Rot. Bonds1

About methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate

methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate (PubChem CID 125036222) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
PubChem CID125036222
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namemethyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@@H]21
InChIInChI=1S/C10H16O6/c1-5-13-4-7-8(15-5)9(10(11)12-3)16-6(2)14-7/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyVCNDSEBAIZTAPL-JTPBWFLFSA-N
XLogP0.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The IUPAC name of methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate (CID 125036222) is methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The canonical SMILES for methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate is COC(=O)[C@@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@@H]21.
What is the InChIKey of methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The InChIKey is VCNDSEBAIZTAPL-JTPBWFLFSA-N. The full InChI is InChI=1S/C10H16O6/c1-5-13-4-7-8(15-5)9(10(11)12-3)16-6(2)14-7/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate is sourced from PubChem (CID 125036222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).