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

C11H16O6 — CID 25026345

IUPACmethyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h4,6-8,10,12,14-15H,3H2,1-2H3/t6-,7+,8-,10-,11+/m1/s1
InChIKeyGGZSQSUXBPYCHQ-BEBVASNESA-N
MW244.24 g/mol
LogP-0.86
Rot. Bonds1

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

methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 25026345) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID25026345
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h4,6-8,10,12,14-15H,3H2,1-2H3/t6-,7+,8-,10-,11+/m1/s1
InChIKeyGGZSQSUXBPYCHQ-BEBVASNESA-N
XLogP-0.86
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[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
Shanzhiside Methyl Ester
CID 13892722
Lamalbid
CID 21637592
Shanzhiside
CID 11948668
Barlerin
CID 162823
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
8-O-Acetyl shanzhiside methyl ester [M+H]+
CID 18759764
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of 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) is methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O.
What is the InChIKey of methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is GGZSQSUXBPYCHQ-BEBVASNESA-N. The full InChI is InChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h4,6-8,10,12,14-15H,3H2,1-2H3/t6-,7+,8-,10-,11+/m1/s1.
What are the key properties of methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 244.24 g/mol, XLogP of -0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 25026345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).