3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid

C18H28O7 — CID 176874304

IUPAC3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid
SMILESCCCCCC=CC=CC(=CC(=O)O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H28O7/c1-3-4-5-6-7-8-9-10-13(11-14(19)20)25-18-17(23)16(22)15(21)12(2)24-18/h7-12,15-18,21-23H,3-6H2,1-2H3,(H,19,20)/t12-,15-,16+,17+,18+/m0/s1
InChIKeyQSMMWWYSLXHBTE-KMJFJPQNSA-N
MW356.42 g/mol
LogP1.49
Rot. Bonds9

About 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid

3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid (PubChem CID 176874304) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid
PubChem CID176874304
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid
SMILESCCCCCC=CC=CC(=CC(=O)O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H28O7/c1-3-4-5-6-7-8-9-10-13(11-14(19)20)25-18-17(23)16(22)15(21)12(2)24-18/h7-12,15-18,21-23H,3-6H2,1-2H3,(H,19,20)/t12-,15-,16+,17+,18+/m0/s1
InChIKeyQSMMWWYSLXHBTE-KMJFJPQNSA-N
XLogP1.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2Z,4E)-deca-2,4-dienoic acid
CID 5282780
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4E,8E)-tetradeca-2,4,8-trienoic acid
CID 88513296

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid?
The IUPAC name of 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid (CID 176874304) is 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid.
What is the SMILES notation for 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid?
The canonical SMILES for 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid is CCCCCC=CC=CC(=CC(=O)O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid?
The InChIKey is QSMMWWYSLXHBTE-KMJFJPQNSA-N. The full InChI is InChI=1S/C18H28O7/c1-3-4-5-6-7-8-9-10-13(11-14(19)20)25-18-17(23)16(22)15(21)12(2)24-18/h7-12,15-18,21-23H,3-6H2,1-2H3,(H,19,20)/t12-,15-,16+,17+,18+/m0/s1.
What are the key properties of 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid?
3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid has a molecular weight of 356.42 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodeca-2,4,6-trienoic acid is sourced from PubChem (CID 176874304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).