[(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

C27H40O14 — CID 102066542

IUPAC[(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
SMILESCC(=O)OC[C@@H]1C2C(OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O14/c1-12(2)6-21(32)41-26-22-17(7-19(38-14(4)30)18(22)11-35-13(3)29)16(9-36-26)10-37-27-25(39-15(5)31)24(34)23(33)20(8-28)40-27/h9,12,17-20,22-28,33-34H,6-8,10-11H2,1-5H3/t17?,18-,19-,20+,22?,23+,24-,25+,26?,27+/m0/s1
InChIKeyUDFHXZFVLRUYCD-NEKPKPDRSA-N
MW588.60 g/mol
LogP-0.05
Rot. Bonds11

About [(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

[(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 (PubChem CID 102066542) has the molecular formula C27H40O14 and a molecular weight of 588.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102066542
Molecular FormulaC27H40O14
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name[(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
SMILESCC(=O)OC[C@@H]1C2C(OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O14/c1-12(2)6-21(32)41-26-22-17(7-19(38-14(4)30)18(22)11-35-13(3)29)16(9-36-26)10-37-27-25(39-15(5)31)24(34)23(33)20(8-28)40-27/h9,12,17-20,22-28,33-34H,6-8,10-11H2,1-5H3/t17?,18-,19-,20+,22?,23+,24-,25+,26?,27+/m0/s1
InChIKeyUDFHXZFVLRUYCD-NEKPKPDRSA-N
XLogP-0.05
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(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,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
[(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
[(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,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
CID 10628195
[(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
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H]1C2C(OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C2C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is UDFHXZFVLRUYCD-NEKPKPDRSA-N. The full InChI is InChI=1S/C27H40O14/c1-12(2)6-21(32)41-26-22-17(7-19(38-14(4)30)18(22)11-35-13(3)29)16(9-36-26)10-37-27-25(39-15(5)31)24(34)23(33)20(8-28)40-27/h9,12,17-20,22-28,33-34H,6-8,10-11H2,1-5H3/t17?,18-,19-,20+,22?,23+,24-,25+,26?,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.60 g/mol, XLogP of -0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102066542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).