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

C15H22O9 — CID 127043597

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O)[C@H](O)C=C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C15H22O9/c1-15(21)8(17)4-6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-4,7-14,16-21H,5H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyWOWLZVXPLCQTSV-RICUOZJWSA-N
MW346.33 g/mol
LogP-2.66
Rot. Bonds3

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

(2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127043597) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-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,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127043597
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O)[C@H](O)C=C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C15H22O9/c1-15(21)8(17)4-6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-4,7-14,16-21H,5H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyWOWLZVXPLCQTSV-RICUOZJWSA-N
XLogP-2.66
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-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,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127043597) is (2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-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,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-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,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@]1(O)[C@H](O)C=C2C=CO[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,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WOWLZVXPLCQTSV-RICUOZJWSA-N. The full InChI is InChI=1S/C15H22O9/c1-15(21)8(17)4-6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-4,7-14,16-21H,5H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 346.33 g/mol, XLogP of -2.66, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127043597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).