methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate

C11H16O4 — CID 101131606

IUPACmethyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OCCC[C@H]2[C@@H](C)O1
InChIInChI=1S/C11H16O4/c1-7-8-4-3-5-14-9(8)6-10(15-7)11(12)13-2/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyZAQITYYDRHCRLX-VGMNWLOBSA-N
MW212.24 g/mol
LogP1.26
Rot. Bonds1

About methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate

methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate (PubChem CID 101131606) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
PubChem CID101131606
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OCCC[C@H]2[C@@H](C)O1
InChIInChI=1S/C11H16O4/c1-7-8-4-3-5-14-9(8)6-10(15-7)11(12)13-2/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyZAQITYYDRHCRLX-VGMNWLOBSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate?
The IUPAC name of methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate (CID 101131606) is methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate.
What is the SMILES notation for methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate?
The canonical SMILES for methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate is COC(=O)C1=C[C@@H]2OCCC[C@H]2[C@@H](C)O1.
What is the InChIKey of methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate?
The InChIKey is ZAQITYYDRHCRLX-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-8-4-3-5-14-9(8)6-10(15-7)11(12)13-2/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate?
methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,8aR)-5-methyl-2,3,4,4a,5,8a-hexahydropyrano[3,2-c]pyran-7-carboxylate is sourced from PubChem (CID 101131606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).