methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C16H22O6 — CID 101472898

IUPACmethyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(=O)C(C)(C)C)=CC[C@H]12
InChIInChI=1S/C16H22O6/c1-16(2,3)15(19)22-7-9-5-6-10-11(13(17)20-4)8-21-14(18)12(9)10/h5,8,10,12,14,18H,6-7H2,1-4H3/t10-,12-,14-/m1/s1
InChIKeyZBJZGIQJQGJRRV-MPKXVKKWSA-N
MW310.35 g/mol
LogP1.54
Rot. Bonds3

About methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 101472898) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID101472898
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(=O)C(C)(C)C)=CC[C@H]12
InChIInChI=1S/C16H22O6/c1-16(2,3)15(19)22-7-9-5-6-10-11(13(17)20-4)8-21-14(18)12(9)10/h5,8,10,12,14,18H,6-7H2,1-4H3/t10-,12-,14-/m1/s1
InChIKeyZBJZGIQJQGJRRV-MPKXVKKWSA-N
XLogP1.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 101472898) is methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(=O)C(C)(C)C)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZBJZGIQJQGJRRV-MPKXVKKWSA-N. The full InChI is InChI=1S/C16H22O6/c1-16(2,3)15(19)22-7-9-5-6-10-11(13(17)20-4)8-21-14(18)12(9)10/h5,8,10,12,14,18H,6-7H2,1-4H3/t10-,12-,14-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 101472898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).