[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate

C17H26O11 — CID 163083605

IUPAC[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate
SMILESCC(=O)O[C@@]12COC=C[C@]1(O)[C@@H](O)C[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H26O11/c1-8(19)27-17-7-25-4-3-16(17,24)10(20)5-15(17,2)28-14-13(23)12(22)11(21)9(6-18)26-14/h3-4,9-14,18,20-24H,5-7H2,1-2H3/t9-,10+,11-,12+,13-,14+,15+,16+,17-/m1/s1
InChIKeyBHHBWNXFHDILDX-MJJXRLSDSA-N
MW406.38 g/mol
LogP-3.10
Rot. Bonds4

About [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate

[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate (PubChem CID 163083605) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate.

Molecular Properties

Compound Name[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate
PubChem CID163083605
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate
SMILESCC(=O)O[C@@]12COC=C[C@]1(O)[C@@H](O)C[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H26O11/c1-8(19)27-17-7-25-4-3-16(17,24)10(20)5-15(17,2)28-14-13(23)12(22)11(21)9(6-18)26-14/h3-4,9-14,18,20-24H,5-7H2,1-2H3/t9-,10+,11-,12+,13-,14+,15+,16+,17-/m1/s1
InChIKeyBHHBWNXFHDILDX-MJJXRLSDSA-N
XLogP-3.10
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.38
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate with MolForge

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Related Compounds

[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
CID 162894616
[(1S,4aR,5S,7S,7aS)-5-hydroxy-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-7-yl] acetate
CID 14355414
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 162843141
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
[7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 75148164
5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 162926230
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171319211
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 175420137
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol
CID 162987713
(2R,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163003813

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate?
The IUPAC name of [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate (CID 163083605) is [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate.
What is the SMILES notation for [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate?
The canonical SMILES for [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate is CC(=O)O[C@@]12COC=C[C@]1(O)[C@@H](O)C[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate?
The InChIKey is BHHBWNXFHDILDX-MJJXRLSDSA-N. The full InChI is InChI=1S/C17H26O11/c1-8(19)27-17-7-25-4-3-16(17,24)10(20)5-15(17,2)28-14-13(23)12(22)11(21)9(6-18)26-14/h3-4,9-14,18,20-24H,5-7H2,1-2H3/t9-,10+,11-,12+,13-,14+,15+,16+,17-/m1/s1.
What are the key properties of [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate?
[(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate has a molecular weight of 406.38 g/mol, XLogP of -3.10, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-7a-yl] acetate is sourced from PubChem (CID 163083605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).