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

C15H22O8 — CID 10359257

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9-,10+,11-,12+,13-,14+,15+/m1/s1
InChIKeyFCHJZJFIDNMNBS-CLBXSRGTSA-N
MW330.33 g/mol
LogP-1.77
Rot. Bonds4

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

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10359257) 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,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10359257
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9-,10+,11-,12+,13-,14+,15+/m1/s1
InChIKeyFCHJZJFIDNMNBS-CLBXSRGTSA-N
XLogP-1.77
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
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 (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

Aucubin
CID 91458
Geniposidic Acid
CID 443354
Rhinanthin
CID 348157
7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 323273
Tarennoside
CID 182279
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 6325199
Melittoside
CID 11968737
(2R,3R,4S,5S,6R)-2-[[(3aR,4S,6aR)-4-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10496778
(2R,3R,4S,5S,6R)-2-[[(3aS,4S,6aR)-4-(hydroxymethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-5-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10711472
Rehmannioside D [M+H]+
CID 14355404
2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]methoxy]oxane-3,4,5-triol
CID 85160228
(2S,3R,4S,5S,6R)-2-[[(1S,5S)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 44202880

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10359257) is (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[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,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FCHJZJFIDNMNBS-CLBXSRGTSA-N. The full InChI is InChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9-,10+,11-,12+,13-,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[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, 4 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,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10359257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).