methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C17H26O10 — CID 91727262

IUPACmethyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2C1CC(O)C2C
InChIInChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9?,10-,11?,12-,13+,14-,16?,17-/m0/s1
InChIKeyAMBQHHVBBHTQBF-DLXIZZNVSA-N
MW390.39 g/mol
LogP-2.15
Rot. Bonds4

About methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 91727262) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID91727262
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Namemethyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2C1CC(O)C2C
InChIInChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9?,10-,11?,12-,13+,14-,16?,17-/m0/s1
InChIKeyAMBQHHVBBHTQBF-DLXIZZNVSA-N
XLogP-2.15
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Loganin
CID 87691
Verbenalin
CID 73467
Loganic Acid
CID 89640
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
Kanokoside D
CID 46173908
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,7S,7aR)-
CID 440906
7-Methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 4490284
Loganetin
CID 10466307
Lamiide
CID 443327
Shanzhiside Methyl Ester
CID 13892722
Lamalbid
CID 21637592
methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 273110

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 91727262) is methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2C1CC(O)C2C.
What is the InChIKey of methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is AMBQHHVBBHTQBF-DLXIZZNVSA-N. The full InChI is InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9?,10-,11?,12-,13+,14-,16?,17-/m0/s1.
What are the key properties of methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 390.39 g/mol, XLogP of -2.15, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 91727262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).