methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C11H16O5 — CID 10466308

IUPACmethyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C[C@@H]2C
InChIInChI=1S/C11H16O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,7-9,11-12,14H,3H2,1-2H3/t5-,7+,8+,9-,11-/m0/s1
InChIKeyGDUXCCYSAFZLAH-NEPJANSGSA-N
MW228.24 g/mol
LogP0.03
Rot. Bonds1

About methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 10466308) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID10466308
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C[C@@H]2C
InChIInChI=1S/C11H16O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,7-9,11-12,14H,3H2,1-2H3/t5-,7+,8+,9-,11-/m0/s1
InChIKeyGDUXCCYSAFZLAH-NEPJANSGSA-N
XLogP0.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 10466308) is methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C[C@@H]2C.
What is the InChIKey of methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is GDUXCCYSAFZLAH-NEPJANSGSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,7-9,11-12,14H,3H2,1-2H3/t5-,7+,8+,9-,11-/m0/s1.
What are the key properties of methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,7S,7aR)-1,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 10466308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).