(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid

C16H28O8 — CID 16755538

IUPAC(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
SMILESC/C(=C\CC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m0/s1
InChIKeyFOXBWGQSBSJEOT-YNEAZDFGSA-N
MW348.39 g/mol
LogP-0.36
Rot. Bonds9

About (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid

(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid (PubChem CID 16755538) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid.

Molecular Properties

Compound Name(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
PubChem CID16755538
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
SMILESC/C(=C\CC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m0/s1
InChIKeyFOXBWGQSBSJEOT-YNEAZDFGSA-N
XLogP-0.36
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid with MolForge

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Related Compounds

Geniposidic Acid
CID 443354
Oleoside Dimethyl Ester
CID 14038300
ascaroside C9
CID 16066476
Oleoside 11-Methyl Ester
CID 10692563
Npc15343
CID 14610541
alpha-Crocetin glucosyl ester
CID 131752552
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
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
Oleoside
CID 101042548
Capsianoside I
CID 56776259
Pallidol 3, 3''-diglucoside
CID 24121278
Capsianoside IV
CID 131751076

Frequently Asked Questions

What is the IUPAC name of (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The IUPAC name of (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid (CID 16755538) is (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid.
What is the SMILES notation for (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The canonical SMILES for (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid is C/C(=C\CC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The InChIKey is FOXBWGQSBSJEOT-YNEAZDFGSA-N. The full InChI is InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m0/s1.
What are the key properties of (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid has a molecular weight of 348.39 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid is sourced from PubChem (CID 16755538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).