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

C16H28O9 — CID 71454805

IUPAC(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1[C@H]2C[C@H](O)[C@@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO[C@@H]1O
InChIInChI=1S/C16H28O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-15,17-22H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1
InChIKeyIFDACTUETOBZBZ-SLEJCULNSA-N
MW364.39 g/mol
LogP-2.46
Rot. Bonds3

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

(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71454805) has the molecular formula C16H28O9 and a molecular weight of 364.39 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71454805
Molecular FormulaC16H28O9
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1[C@H]2C[C@H](O)[C@@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO[C@@H]1O
InChIInChI=1S/C16H28O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-15,17-22H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1
InChIKeyIFDACTUETOBZBZ-SLEJCULNSA-N
XLogP-2.46
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-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-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71454805) is (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1[C@H]2C[C@H](O)[C@@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IFDACTUETOBZBZ-SLEJCULNSA-N. The full InChI is InChI=1S/C16H28O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-15,17-22H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 364.39 g/mol, XLogP of -2.46, 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-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71454805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).