(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O8 — CID 127043581

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O)C=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-4,8-14,16-20H,5-6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyVYOXLEZEJSDRDO-AMTOUNBVSA-N
MW330.33 g/mol
LogP-1.98
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127043581) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127043581
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O)C=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-4,8-14,16-20H,5-6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyVYOXLEZEJSDRDO-AMTOUNBVSA-N
XLogP-1.98
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-4a-hydroxy-7-(hydroxymethyl)-3,4,5,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177492847
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127043581) is (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@]1(O)C=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VYOXLEZEJSDRDO-AMTOUNBVSA-N. The full InChI is InChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-4,8-14,16-20H,5-6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 330.33 g/mol, XLogP of -1.98, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127043581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).