2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane

C23H38O2S2 — CID 23726956

IUPAC2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
SMILESCC(C)=CC1(C/C(C)=C/CC/C(C)=C/COC2CCCCO2)SCCCS1
InChIInChI=1S/C23H38O2S2/c1-19(2)17-23(26-15-8-16-27-23)18-21(4)10-7-9-20(3)12-14-25-22-11-5-6-13-24-22/h10,12,17,22H,5-9,11,13-16,18H2,1-4H3/b20-12+,21-10+
InChIKeyHZWMDMLFJBBVCI-VWFBFMAMSA-N
MW410.69 g/mol
LogP7.13
Rot. Bonds9

About 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane

2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane (PubChem CID 23726956) has the molecular formula C23H38O2S2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
PubChem CID23726956
Molecular FormulaC23H38O2S2
Molecular Weight410.69 g/mol
Exact Mass410.23
IUPAC Name2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
SMILESCC(C)=CC1(C/C(C)=C/CC/C(C)=C/COC2CCCCO2)SCCCS1
InChIInChI=1S/C23H38O2S2/c1-19(2)17-23(26-15-8-16-27-23)18-21(4)10-7-9-20(3)12-14-25-22-11-5-6-13-24-22/h10,12,17,22H,5-9,11,13-16,18H2,1-4H3/b20-12+,21-10+
InChIKeyHZWMDMLFJBBVCI-VWFBFMAMSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
CID 54406454
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-ynyl]-trimethylsilane
CID 138963665
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
CID 54117714

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane (CID 23726956) is 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane is CC(C)=CC1(C/C(C)=C/CC/C(C)=C/COC2CCCCO2)SCCCS1.
What is the InChIKey of 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane?
The InChIKey is HZWMDMLFJBBVCI-VWFBFMAMSA-N. The full InChI is InChI=1S/C23H38O2S2/c1-19(2)17-23(26-15-8-16-27-23)18-21(4)10-7-9-20(3)12-14-25-22-11-5-6-13-24-22/h10,12,17,22H,5-9,11,13-16,18H2,1-4H3/b20-12+,21-10+.
What are the key properties of 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane?
2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane has a molecular weight of 410.69 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane is sourced from PubChem (CID 23726956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).