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

C15H25ClO10 — CID 11668480

IUPAC(2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2O[C@H](Cl)C[C@H]3C[C@@H](O)[C@@](O)(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25ClO10/c16-8-2-5-1-7(19)15(23,4-18)9(5)13(25-8)26-14-12(22)11(21)10(20)6(3-17)24-14/h5-14,17-23H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyPUHFWRUOXJAPDN-AGVMVRSDSA-N
MW400.81 g/mol
LogP-3.17
Rot. Bonds4

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

(2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11668480) has the molecular formula C15H25ClO10 and a molecular weight of 400.81 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11668480
Molecular FormulaC15H25ClO10
Molecular Weight400.81 g/mol
Exact Mass400.11
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2O[C@H](Cl)C[C@H]3C[C@@H](O)[C@@](O)(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25ClO10/c16-8-2-5-1-7(19)15(23,4-18)9(5)13(25-8)26-14-12(22)11(21)10(20)6(3-17)24-14/h5-14,17-23H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyPUHFWRUOXJAPDN-AGVMVRSDSA-N
XLogP-3.17
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 5-3.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-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-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11668480) is (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-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-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2O[C@H](Cl)C[C@H]3C[C@@H](O)[C@@](O)(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PUHFWRUOXJAPDN-AGVMVRSDSA-N. The full InChI is InChI=1S/C15H25ClO10/c16-8-2-5-1-7(19)15(23,4-18)9(5)13(25-8)26-14-12(22)11(21)10(20)6(3-17)24-14/h5-14,17-23H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.81 g/mol, XLogP of -3.17, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11668480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).