(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid

C36H54O12 — CID 45359737

IUPAC(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C
InChIInChI=1S/C36H54O12/c1-10-34(7,43)19-13-17-24(5)31(41)46-28-26(22-37)45-33(48-36(9,12-3)21-15-16-23(4)30(39)40)27(38)29(28)47-32(42)25(6)18-14-20-35(8,44)11-2/h10-12,16-18,26-29,33,37-38,43-44H,1-3,13-15,19-22H2,4-9H3,(H,39,40)/b23-16+,24-17+,25-18+/t26-,27-,28-,29-,33+,34?,35?,36?/m1/s1
InChIKeyBSTJXYXEZBMPBY-DKLDTKNUSA-N
MW678.82 g/mol
LogP3.99
Rot. Bonds20

About (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid

(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (PubChem CID 45359737) has the molecular formula C36H54O12 and a molecular weight of 678.82 g/mol. Its IUPAC name is (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
PubChem CID45359737
Molecular FormulaC36H54O12
Molecular Weight678.82 g/mol
Exact Mass678.36
IUPAC Name(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C
InChIInChI=1S/C36H54O12/c1-10-34(7,43)19-13-17-24(5)31(41)46-28-26(22-37)45-33(48-36(9,12-3)21-15-16-23(4)30(39)40)27(38)29(28)47-32(42)25(6)18-14-20-35(8,44)11-2/h10-12,16-18,26-29,33,37-38,43-44H,1-3,13-15,19-22H2,4-9H3,(H,39,40)/b23-16+,24-17+,25-18+/t26-,27-,28-,29-,33+,34?,35?,36?/m1/s1
InChIKeyBSTJXYXEZBMPBY-DKLDTKNUSA-N
XLogP3.99
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The IUPAC name of (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (CID 45359737) is (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.
What is the SMILES notation for (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The canonical SMILES for (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid is C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C.
What is the InChIKey of (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The InChIKey is BSTJXYXEZBMPBY-DKLDTKNUSA-N. The full InChI is InChI=1S/C36H54O12/c1-10-34(7,43)19-13-17-24(5)31(41)46-28-26(22-37)45-33(48-36(9,12-3)21-15-16-23(4)30(39)40)27(38)29(28)47-32(42)25(6)18-14-20-35(8,44)11-2/h10-12,16-18,26-29,33,37-38,43-44H,1-3,13-15,19-22H2,4-9H3,(H,39,40)/b23-16+,24-17+,25-18+/t26-,27-,28-,29-,33+,34?,35?,36?/m1/s1.
What are the key properties of (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
(2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid has a molecular weight of 678.82 g/mol, XLogP of 3.99, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis[[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid is sourced from PubChem (CID 45359737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).