(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one

C16H26O7 — CID 14527022

IUPAC(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3/b10-4+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyHFZMEUJVXAHGHG-LXRFXMBQSA-N
MW330.38 g/mol
LogP-0.33
Rot. Bonds7

About (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one

(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one (PubChem CID 14527022) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one.

Molecular Properties

Compound Name(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one
PubChem CID14527022
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3/b10-4+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyHFZMEUJVXAHGHG-LXRFXMBQSA-N
XLogP-0.33
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one with MolForge

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Related Compounds

Geranyl glucoside
CID 10710515
alpha-Crocetin glucosyl ester
CID 131752552
1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 131752554
(2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10314695
Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside
CID 15624181
Glycosyl-4,4'-diaponeurosporenoate
CID 24892780
Geranyl beta-primeveroside
CID 6443689
Npc329188
CID 131752058
[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside
CID 14635445
Rosiridin
CID 25068281
Neryl glucoside
CID 18688993
Neryl rhamnosyl-glucoside
CID 131750856

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one?
The IUPAC name of (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one (CID 14527022) is (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one.
What is the SMILES notation for (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one?
The canonical SMILES for (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one is CC(C)=CC(=O)C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one?
The InChIKey is HFZMEUJVXAHGHG-LXRFXMBQSA-N. The full InChI is InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3/b10-4+/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one?
(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one has a molecular weight of 330.38 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one is sourced from PubChem (CID 14527022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).