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

C21H32O10 — CID 70686275

IUPACmethyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCO[C@@H]1C=C(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21
InChIInChI=1S/C21H32O10/c1-4-5-6-28-12-7-10(2)14-15(12)11(19(26)27-3)9-29-20(14)31-21-18(25)17(24)16(23)13(8-22)30-21/h7,9,12-18,20-25H,4-6,8H2,1-3H3/t12-,13-,14-,15+,16-,17+,18-,20+,21+/m1/s1
InChIKeyAVDLGRHQCVSURA-SIWNXJGJSA-N
MW444.48 g/mol
LogP-0.41
Rot. Bonds8

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

methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 70686275) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID70686275
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Namemethyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCO[C@@H]1C=C(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21
InChIInChI=1S/C21H32O10/c1-4-5-6-28-12-7-10(2)14-15(12)11(19(26)27-3)9-29-20(14)31-21-18(25)17(24)16(23)13(8-22)30-21/h7,9,12-18,20-25H,4-6,8H2,1-3H3/t12-,13-,14-,15+,16-,17+,18-,20+,21+/m1/s1
InChIKeyAVDLGRHQCVSURA-SIWNXJGJSA-N
XLogP-0.41
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

methyl (1S,4aS,5S,7aS)-5-butoxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
CID 15385970
methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 10766383
methyl 5,7-bis(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162982633
methyl (1S,4aS,5R,7aS)-5-hydroxy-7-methylidene-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 70686274
dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
CID 11004866
dimethyl 5,6-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
CID 75111193
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
methyl (1S,4aR,5S,7S,7aR)-5-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163011680
methyl (1S,4aS,6S,7aR)-6-hydroxy-7-methylidene-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 51692951
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44584781
(1S,4aS,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
CID 163040534
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 70686275) is methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCCCO[C@@H]1C=C(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21.
What is the InChIKey of methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is AVDLGRHQCVSURA-SIWNXJGJSA-N. The full InChI is InChI=1S/C21H32O10/c1-4-5-6-28-12-7-10(2)14-15(12)11(19(26)27-3)9-29-20(14)31-21-18(25)17(24)16(23)13(8-22)30-21/h7,9,12-18,20-25H,4-6,8H2,1-3H3/t12-,13-,14-,15+,16-,17+,18-,20+,21+/m1/s1.
What are the key properties of methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 444.48 g/mol, XLogP of -0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,7aS)-5-butoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 70686275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).