methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate

C11H18O5 — CID 162932286

IUPACmethyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1C(O)OCC2C(C)C(O)CC21
InChIInChI=1S/C11H18O5/c1-5-7-4-16-11(14)9(10(13)15-2)6(7)3-8(5)12/h5-9,11-12,14H,3-4H2,1-2H3
InChIKeyNBJRYDDSTNUCAJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.24
Rot. Bonds1

About methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate

methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162932286) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID162932286
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1C(O)OCC2C(C)C(O)CC21
InChIInChI=1S/C11H18O5/c1-5-7-4-16-11(14)9(10(13)15-2)6(7)3-8(5)12/h5-9,11-12,14H,3-4H2,1-2H3
InChIKeyNBJRYDDSTNUCAJ-UHFFFAOYSA-N
XLogP-0.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate (CID 162932286) is methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1C(O)OCC2C(C)C(O)CC21.
What is the InChIKey of methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is NBJRYDDSTNUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-7-4-16-11(14)9(10(13)15-2)6(7)3-8(5)12/h5-9,11-12,14H,3-4H2,1-2H3.
What are the key properties of methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?
methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 230.26 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162932286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).