(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one

C23H38O11 — CID 126476622

IUPAC(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one
SMILESO=C1[C@H](OCCCCC[C@H]2C=CCCC2)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C23H38O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h3,7,13-19,21-29H,1-2,4-6,8-12H2/t13-,14+,15+,16+,17-,18+,19+,21+,22+,23+/m0/s1
InChIKeyPEKFEPPXHNZODB-OALMGQEISA-N
MW490.55 g/mol
LogP-1.25
Rot. Bonds11

About (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one

(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one (PubChem CID 126476622) has the molecular formula C23H38O11 and a molecular weight of 490.55 g/mol. Its IUPAC name is (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one.

Molecular Properties

Compound Name(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one
PubChem CID126476622
Molecular FormulaC23H38O11
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one
SMILESO=C1[C@H](OCCCCC[C@H]2C=CCCC2)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C23H38O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h3,7,13-19,21-29H,1-2,4-6,8-12H2/t13-,14+,15+,16+,17-,18+,19+,21+,22+,23+/m0/s1
InChIKeyPEKFEPPXHNZODB-OALMGQEISA-N
XLogP-1.25
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.55
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one?
The IUPAC name of (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one (CID 126476622) is (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one.
What is the SMILES notation for (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one?
The canonical SMILES for (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one is O=C1[C@H](OCCCCC[C@H]2C=CCCC2)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one?
The InChIKey is PEKFEPPXHNZODB-OALMGQEISA-N. The full InChI is InChI=1S/C23H38O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h3,7,13-19,21-29H,1-2,4-6,8-12H2/t13-,14+,15+,16+,17-,18+,19+,21+,22+,23+/m0/s1.
What are the key properties of (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one?
(2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one has a molecular weight of 490.55 g/mol, XLogP of -1.25, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-2-[5-[(1R)-cyclohex-2-en-1-yl]pentoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-one is sourced from PubChem (CID 126476622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).