(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

C19H34O9 — CID 53326026

IUPAC(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m1/s1
InChIKeyXZRJEYQBLXDNNU-FTAIXVFKSA-N
MW406.47 g/mol
LogP-1.59
Rot. Bonds5

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 53326026) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID53326026
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m1/s1
InChIKeyXZRJEYQBLXDNNU-FTAIXVFKSA-N
XLogP-1.59
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 53326026) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is C[C@H](/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is XZRJEYQBLXDNNU-FTAIXVFKSA-N. The full InChI is InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 406.47 g/mol, XLogP of -1.59, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 53326026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).