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

C15H22O8 — CID 163009263

IUPAC(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]2C[C@@H]1O
InChIInChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2/t7-,8-,9-,10+,11-,12+,13-,14-,15+/m0/s1
InChIKeyWGRQLYJSRDDYHN-AANXOZMMSA-N
MW330.33 g/mol
LogP-1.77
Rot. Bonds3

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

(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163009263) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163009263
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]2C[C@@H]1O
InChIInChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2/t7-,8-,9-,10+,11-,12+,13-,14-,15+/m0/s1
InChIKeyWGRQLYJSRDDYHN-AANXOZMMSA-N
XLogP-1.77
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 ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(1S)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101006017
(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162852453
methyl (1S,4aS,6S,7aR)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 51692951
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163009263) is (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]2C[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WGRQLYJSRDDYHN-AANXOZMMSA-N. The full InChI is InChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2/t7-,8-,9-,10+,11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-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 -1.77, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-[[(1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163009263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).