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

C11H16O5 — CID 11424699

IUPACmethyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C1CC[C@]2(C)O
InChIInChI=1S/C11H16O5/c1-11(14)4-3-6-7(9(12)15-2)5-16-10(13)8(6)11/h5-6,8,10,13-14H,3-4H2,1-2H3/t6?,8?,10?,11-/m0/s1
InChIKeyMQIAEBGVYNLDCT-WYXVIZORSA-N
MW228.24 g/mol
LogP0.17
Rot. Bonds1

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

methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 11424699) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID11424699
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C1CC[C@]2(C)O
InChIInChI=1S/C11H16O5/c1-11(14)4-3-6-7(9(12)15-2)5-16-10(13)8(6)11/h5-6,8,10,13-14H,3-4H2,1-2H3/t6?,8?,10?,11-/m0/s1
InChIKeyMQIAEBGVYNLDCT-WYXVIZORSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (7S)-1,7-dihydroxy-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
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
Mussaenoside
CID 182423
8-Epiloganin
CID 10548420
6Alpha-Hydroxyadoxoside
CID 44575383
10-Hydroxyloganin
CID 443340

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 11424699) is methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)C2C1CC[C@]2(C)O.
What is the InChIKey of methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is MQIAEBGVYNLDCT-WYXVIZORSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(14)4-3-6-7(9(12)15-2)5-16-10(13)8(6)11/h5-6,8,10,13-14H,3-4H2,1-2H3/t6?,8?,10?,11-/m0/s1.
What are the key properties of methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 11424699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).