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

C25H40O6 — CID 75696809

IUPAC[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC=C(C)CC(C)CC(C)C1OC(=O)CCC1OC(=O)C=CC(C)=CC(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
InChIKeyOCXVGVTWMGMEPW-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.12
Rot. Bonds12

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

[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 75696809) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
PubChem CID75696809
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC=C(C)CC(C)CC(C)C1OC(=O)CCC1OC(=O)C=CC(C)=CC(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
InChIKeyOCXVGVTWMGMEPW-UHFFFAOYSA-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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Related Compounds

[(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
[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162893310
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
CID 102356826
methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11438730
[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
CID 171123102
[(2S,3R)-2-[(E,3S,4R)-3,4-dihydroxypent-1-enyl]-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
CID 51693869
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4Z,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 24756438
5-(3-hydroxy-1-methoxypropyl)oxolan-2-one
CID 69292086
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
CID 66575235
[(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
CID 123240482
(E,2R)-2,4-dimethylhex-4-en-1-ol
CID 10103193
[(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 38357828

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (CID 75696809) is [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is CC=C(C)CC(C)CC(C)C1OC(=O)CCC1OC(=O)C=CC(C)=CC(CO)CCO.
What is the InChIKey of [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is OCXVGVTWMGMEPW-UHFFFAOYSA-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.
What are the key properties of [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 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 [2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 75696809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).