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

C11H16O4 — CID 101416036

IUPACmethyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC[C@H]2[C@@H](C)[C@H](O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-8-4-15-5-9(11(13)14-2)7(8)3-10(6)12/h5-8,10,12H,3-4H2,1-2H3/t6-,7-,8+,10-/m1/s1
InChIKeyUSIBDZPCZFAQHY-BDNRQGISSA-N
MW212.24 g/mol
LogP0.71
Rot. Bonds1

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

methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 101416036) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID101416036
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC[C@H]2[C@@H](C)[C@H](O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-8-4-15-5-9(11(13)14-2)7(8)3-10(6)12/h5-8,10,12H,3-4H2,1-2H3/t6-,7-,8+,10-/m1/s1
InChIKeyUSIBDZPCZFAQHY-BDNRQGISSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

(-)-Loganin
CID 87691
Methyl (1S,4As,6S,7R,7As)-6-Hydroxy-7-Methyl-1-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-1,4A,5,6,7,7A-Hexahydrocyclopenta(C)Pyran-4-Carboxylate
CID 354446
Loganetin
CID 10466307
Methyl 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 601562
Floribundal
CID 10575614
7-Deoxyloganetin
CID 10262598
methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 46879345
methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 25026345
8-Epiloganin
CID 10548420
6Alpha-Hydroxyadoxoside
CID 44575383
10-Hydroxyloganin
CID 443340
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester
CID 91727262

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 101416036) is methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC[C@H]2[C@@H](C)[C@H](O)C[C@@H]12.
What is the InChIKey of methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is USIBDZPCZFAQHY-BDNRQGISSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-8-4-15-5-9(11(13)14-2)7(8)3-10(6)12/h5-8,10,12H,3-4H2,1-2H3/t6-,7-,8+,10-/m1/s1.
What are the key properties of methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6R,7R,7aR)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 101416036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).