[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

C23H36O12 — CID 162993964

IUPAC[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(=O)OCC1C(O)CC2C(COC3OC(CO)C(O)C(O)C3O)=COC(OC(=O)CC(C)C)C21
InChIInChI=1S/C23H36O12/c1-10(2)4-17(27)35-22-18-13(5-15(26)14(18)9-31-11(3)25)12(7-32-22)8-33-23-21(30)20(29)19(28)16(6-24)34-23/h7,10,13-16,18-24,26,28-30H,4-6,8-9H2,1-3H3
InChIKeyQEAFHMHVGBARCM-UHFFFAOYSA-N
MW504.53 g/mol
LogP-1.19
Rot. Bonds9

About [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate (PubChem CID 162993964) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID162993964
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(=O)OCC1C(O)CC2C(COC3OC(CO)C(O)C(O)C3O)=COC(OC(=O)CC(C)C)C21
InChIInChI=1S/C23H36O12/c1-10(2)4-17(27)35-22-18-13(5-15(26)14(18)9-31-11(3)25)12(7-32-22)8-33-23-21(30)20(29)19(28)16(6-24)34-23/h7,10,13-16,18-24,26,28-30H,4-6,8-9H2,1-3H3
InChIKeyQEAFHMHVGBARCM-UHFFFAOYSA-N
XLogP-1.19
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(1S,6S,7S)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 102066542
[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 38349983
[(1S,4aS,7aS)-7-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 163010787
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
[(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 24893667
[(1S,4aS,7S,7aS)-4-[[(2R,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 163069100
[(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate
CID 162830652
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
CID 156580766
[(1R,4aR,7R,7aS)-4-[[(2R,3R,4R,5S,6S)-5-acetyloxy-4-hydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxymethyl]-7-hydroxy-7-(hydroxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 162807566
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620

Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The IUPAC name of [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate (CID 162993964) is [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate.
What is the SMILES notation for [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The canonical SMILES for [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate is CC(=O)OCC1C(O)CC2C(COC3OC(CO)C(O)C(O)C3O)=COC(OC(=O)CC(C)C)C21.
What is the InChIKey of [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The InChIKey is QEAFHMHVGBARCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O12/c1-10(2)4-17(27)35-22-18-13(5-15(26)14(18)9-31-11(3)25)12(7-32-22)8-33-23-21(30)20(29)19(28)16(6-24)34-23/h7,10,13-16,18-24,26,28-30H,4-6,8-9H2,1-3H3.
What are the key properties of [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate has a molecular weight of 504.53 g/mol, XLogP of -1.19, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate is sourced from PubChem (CID 162993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).