6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol

C21H36O6 — CID 123671514

IUPAC6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1C(O)C(O)OC(CO)C1O
InChIInChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(23)17(13-22)27-21(25)19(20)24/h7,9,11,17-25H,5-6,8,10,12-13H2,1-4H3
InChIKeyBUNSBTHDJOPSCE-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.22
Rot. Bonds10

About 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol

6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol (PubChem CID 123671514) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol
PubChem CID123671514
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1C(O)C(O)OC(CO)C1O
InChIInChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(23)17(13-22)27-21(25)19(20)24/h7,9,11,17-25H,5-6,8,10,12-13H2,1-4H3
InChIKeyBUNSBTHDJOPSCE-UHFFFAOYSA-N
XLogP2.22
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 172813001
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371
2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 162822895
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 45479346
2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 162876394
[oxido-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 50909868
[hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 6369106
[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 10510425
3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 155802545
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol?
The IUPAC name of 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol (CID 123671514) is 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol.
What is the SMILES notation for 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol?
The canonical SMILES for 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol is CC(C)=CCCC(C)=CCCC(C)=CCOC1C(O)C(O)OC(CO)C1O.
What is the InChIKey of 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol?
The InChIKey is BUNSBTHDJOPSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-20-18(23)17(13-22)27-21(25)19(20)24/h7,9,11,17-25H,5-6,8,10,12-13H2,1-4H3.
What are the key properties of 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol?
6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol has a molecular weight of 384.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol is sourced from PubChem (CID 123671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).