[(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

C21H32O10 — CID 163069100

IUPAC[(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
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H]2CC[C@H](CO)[C@@H]12
InChIInChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h8,10-11,13-14,16-17,19-23,25,27H,3-7,9H2,1-2H3/t11-,13-,14-,16-,17-,19-,20+,21-/m1/s1
InChIKeySQAHFLZTNKHFLW-ALVYLLOISA-N
MW444.48 g/mol
LogP-0.52
Rot. Bonds8

About [(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

[(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 (PubChem CID 163069100) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163069100
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name[(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
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H]2CC[C@H](CO)[C@@H]12
InChIInChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h8,10-11,13-14,16-17,19-23,25,27H,3-7,9H2,1-2H3/t11-,13-,14-,16-,17-,19-,20+,21-/m1/s1
InChIKeySQAHFLZTNKHFLW-ALVYLLOISA-N
XLogP-0.52
TPSA151.98 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 ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[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,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,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
[(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
(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21123538
[(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
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 118285722
(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 135043917
[(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
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H]2CC[C@H](CO)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is SQAHFLZTNKHFLW-ALVYLLOISA-N. The full InChI is InChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h8,10-11,13-14,16-17,19-23,25,27H,3-7,9H2,1-2H3/t11-,13-,14-,16-,17-,19-,20+,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.48 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163069100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).