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

C17H26O12 — CID 155901856

IUPACmethyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)[C@H](O)C[C@]2(C)O
InChIInChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15-,16+,17-/m1/s1
InChIKeyRRKJSAASNMDKLI-CRJDGKTGSA-N
MW422.38 g/mol
LogP-3.92
Rot. Bonds4

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

methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 155901856) has the molecular formula C17H26O12 and a molecular weight of 422.38 g/mol. Its IUPAC name is methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID155901856
Molecular FormulaC17H26O12
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Namemethyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)[C@H](O)C[C@]2(C)O
InChIInChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15-,16+,17-/m1/s1
InChIKeyRRKJSAASNMDKLI-CRJDGKTGSA-N
XLogP-3.92
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.38
LogP ≤ 5-3.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Related Compounds

methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 91885038
methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 162873204
methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162931297
methyl 4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 3284342
methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162949743
methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 146156757
methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 24721557
methyl (1R,4aR,6R,7S,7aR)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 101123928
methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163042960
methyl (1R,4aS,6S,7S,7aS)-4a,7-dihydroxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162888444
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6443018
methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 73301016

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 155901856) is methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)[C@H](O)C[C@]2(C)O.
What is the InChIKey of methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is RRKJSAASNMDKLI-CRJDGKTGSA-N. The full InChI is InChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15-,16+,17-/m1/s1.
What are the key properties of methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 422.38 g/mol, XLogP of -3.92, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 155901856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).