(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol

C15H26O5 — CID 156581485

IUPAC(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](/C(C)=C/C=C/[C@@H](O)[C@H](C)O)OC[C@@H]1C
InChIInChI=1S/C15H26O5/c1-9(6-5-7-12(17)11(3)16)15-13(18)14(19-4)10(2)8-20-15/h5-7,10-18H,8H2,1-4H3/b7-5+,9-6+/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyBDGNGHVEYFKBMY-QFPJYPGVSA-N
MW286.37 g/mol
LogP0.64
Rot. Bonds5

About (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol

(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol (PubChem CID 156581485) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol
PubChem CID156581485
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@H](/C(C)=C/C=C/[C@@H](O)[C@H](C)O)OC[C@@H]1C
InChIInChI=1S/C15H26O5/c1-9(6-5-7-12(17)11(3)16)15-13(18)14(19-4)10(2)8-20-15/h5-7,10-18H,8H2,1-4H3/b7-5+,9-6+/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyBDGNGHVEYFKBMY-QFPJYPGVSA-N
XLogP0.64
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol?
The IUPAC name of (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol (CID 156581485) is (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol.
What is the SMILES notation for (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol?
The canonical SMILES for (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol is CO[C@@H]1[C@@H](O)[C@H](/C(C)=C/C=C/[C@@H](O)[C@H](C)O)OC[C@@H]1C.
What is the InChIKey of (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol?
The InChIKey is BDGNGHVEYFKBMY-QFPJYPGVSA-N. The full InChI is InChI=1S/C15H26O5/c1-9(6-5-7-12(17)11(3)16)15-13(18)14(19-4)10(2)8-20-15/h5-7,10-18H,8H2,1-4H3/b7-5+,9-6+/t10-,11-,12+,13+,14-,15-/m0/s1.
What are the key properties of (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol?
(2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol has a molecular weight of 286.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,6E)-7-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-5-methyloxan-2-yl]octa-4,6-diene-2,3-diol is sourced from PubChem (CID 156581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).