methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate

C11H16O5 — CID 155543962

IUPACmethyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=CO[C@@]2(C)C[C@@H](O)[C@H]1[C@@H]2CO
InChIInChI=1S/C11H16O5/c1-11-3-8(13)9(7(11)4-12)6(5-16-11)10(14)15-2/h5,7-9,12-13H,3-4H2,1-2H3/t7-,8+,9+,11-/m0/s1
InChIKeyYNDBDMTYUSALGB-SJQPAMGKSA-N
MW228.24 g/mol
LogP-0.18
Rot. Bonds2

About methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate

methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate (PubChem CID 155543962) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate
PubChem CID155543962
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=CO[C@@]2(C)C[C@@H](O)[C@H]1[C@@H]2CO
InChIInChI=1S/C11H16O5/c1-11-3-8(13)9(7(11)4-12)6(5-16-11)10(14)15-2/h5,7-9,12-13H,3-4H2,1-2H3/t7-,8+,9+,11-/m0/s1
InChIKeyYNDBDMTYUSALGB-SJQPAMGKSA-N
XLogP-0.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The IUPAC name of methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate (CID 155543962) is methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate is COC(=O)C1=CO[C@@]2(C)C[C@@H](O)[C@H]1[C@@H]2CO.
What is the InChIKey of methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The InChIKey is YNDBDMTYUSALGB-SJQPAMGKSA-N. The full InChI is InChI=1S/C11H16O5/c1-11-3-8(13)9(7(11)4-12)6(5-16-11)10(14)15-2/h5,7-9,12-13H,3-4H2,1-2H3/t7-,8+,9+,11-/m0/s1.
What are the key properties of methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate?
methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate is sourced from PubChem (CID 155543962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).