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

C17H24O10 — CID 51693899

IUPAC[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C17H24O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-4,9-18,20-23H,5-6H2,1H3/t9-,10+,11-,12+,13+,14+,15+,16-,17-/m0/s1
InChIKeyNTXYRYAVOMIMPH-BVVXLYNOSA-N
MW388.37 g/mol
LogP-2.23
Rot. Bonds5

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

[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate (PubChem CID 51693899) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
PubChem CID51693899
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C17H24O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-4,9-18,20-23H,5-6H2,1H3/t9-,10+,11-,12+,13+,14+,15+,16-,17-/m0/s1
InChIKeyNTXYRYAVOMIMPH-BVVXLYNOSA-N
XLogP-2.23
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11198783
(3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16760065
(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100806018
[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
CID 14861234
(1S,5S)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 101424433
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
[(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
CID 102149452
[(4R,7R,8S,11S)-2-oxo-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 125038693
[(4R,7S,8S,11S)-2-oxo-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 162975250
[(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
CID 163031627
[(1S,4aS,5S,7aR)-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
CID 162863347
[(1S,4aS,5S,7S,7aR)-5-hydroxy-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-7-yl]methyl acetate
CID 163028892

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The IUPAC name of [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate (CID 51693899) is [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate is CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12.
What is the InChIKey of [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The InChIKey is NTXYRYAVOMIMPH-BVVXLYNOSA-N. The full InChI is InChI=1S/C17H24O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-4,9-18,20-23H,5-6H2,1H3/t9-,10+,11-,12+,13+,14+,15+,16-,17-/m0/s1.
What are the key properties of [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate has a molecular weight of 388.37 g/mol, XLogP of -2.23, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 51693899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).