[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

C25H40O6 — CID 162985100

IUPAC[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESC/C=C(\C)C[C@H](C)C[C@@H](C)[C@@H]1OC(=O)CC[C@H]1OC(=O)/C=C/C(C)=C[C@H](CO)CCO
InChIInChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15?/t19-,20+,21+,22+,25-/m0/s1
InChIKeyOCXVGVTWMGMEPW-DAUXBZGZSA-N
MW436.59 g/mol
LogP4.12
Rot. Bonds12

About [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 162985100) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
PubChem CID162985100
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESC/C=C(\C)C[C@H](C)C[C@@H](C)[C@@H]1OC(=O)CC[C@H]1OC(=O)/C=C/C(C)=C[C@H](CO)CCO
InChIInChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15?/t19-,20+,21+,22+,25-/m0/s1
InChIKeyOCXVGVTWMGMEPW-DAUXBZGZSA-N
XLogP4.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (CID 162985100) is [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is C/C=C(\C)C[C@H](C)C[C@@H](C)[C@@H]1OC(=O)CC[C@H]1OC(=O)/C=C/C(C)=C[C@H](CO)CCO.
What is the InChIKey of [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is OCXVGVTWMGMEPW-DAUXBZGZSA-N. The full InChI is InChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15?/t19-,20+,21+,22+,25-/m0/s1.
What are the key properties of [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate has a molecular weight of 436.59 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 162985100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).