(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid

C15H24O7 — CID 10757769

IUPAC(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O7/c1-4-15(3,7-5-6-9(2)13(19)20)22-14-12(18)11(17)10(16)8-21-14/h4,6,10-12,14,16-18H,1,5,7-8H2,2-3H3,(H,19,20)/b9-6+/t10-,11+,12-,14+,15+/m1/s1
InChIKeySUXYTSNUWGRMRJ-WFRTYICKSA-N
MW316.35 g/mol
LogP0.20
Rot. Bonds7

About (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid

(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid (PubChem CID 10757769) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
PubChem CID10757769
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O7/c1-4-15(3,7-5-6-9(2)13(19)20)22-14-12(18)11(17)10(16)8-21-14/h4,6,10-12,14,16-18H,1,5,7-8H2,2-3H3,(H,19,20)/b9-6+/t10-,11+,12-,14+,15+/m1/s1
InChIKeySUXYTSNUWGRMRJ-WFRTYICKSA-N
XLogP0.20
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

Npc15343
CID 14610541
alpha-Crocetin glucosyl ester
CID 131752552
Capsianoside I
CID 56776259
Glycosyl-4,4'-diaponeurosporenoate
CID 24892780
Capsianoside IV
CID 131751076
Apodoa
CID 6438552
[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside
CID 14635445
(2E,6R)-6-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-heptenoic acid
CID 86289656
Capsianoside V
CID 14610543
beta-D-Glucosyl crocetin
CID 10368299
(E,6R)-6-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 24982139
Urceolide
CID 71694462

Frequently Asked Questions

What is the IUPAC name of (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid?
The IUPAC name of (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid (CID 10757769) is (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid.
What is the SMILES notation for (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid?
The canonical SMILES for (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid is C=C[C@@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid?
The InChIKey is SUXYTSNUWGRMRJ-WFRTYICKSA-N. The full InChI is InChI=1S/C15H24O7/c1-4-15(3,7-5-6-9(2)13(19)20)22-14-12(18)11(17)10(16)8-21-14/h4,6,10-12,14,16-18H,1,5,7-8H2,2-3H3,(H,19,20)/b9-6+/t10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid?
(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid is sourced from PubChem (CID 10757769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).