methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C11H14O7 — CID 154497268

IUPACmethyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C11H14O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,12-13,16H,1-2H3/t5-,6-,7-,8+,11-/m1/s1
InChIKeyQWQJCCRASRUSDH-NUOMMBHWSA-N
MW258.23 g/mol
LogP-1.68
Rot. Bonds1

About methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 154497268) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID154497268
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Namemethyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C11H14O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,12-13,16H,1-2H3/t5-,6-,7-,8+,11-/m1/s1
InChIKeyQWQJCCRASRUSDH-NUOMMBHWSA-N
XLogP-1.68
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 154497268) is methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@]2(C)O.
What is the InChIKey of methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is QWQJCCRASRUSDH-NUOMMBHWSA-N. The full InChI is InChI=1S/C11H14O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,12-13,16H,1-2H3/t5-,6-,7-,8+,11-/m1/s1.
What are the key properties of methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 154497268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).