2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol

C26H44O5 — CID 163072754

IUPAC2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCCC(C)=CCC(C(C)(C)OC2OC(C)C(O)C(O)C2O)CCC(C)=CCC1
InChIInChI=1S/C26H44O5/c1-17-9-7-11-18(2)13-15-21(16-14-19(3)12-8-10-17)26(5,6)31-25-24(29)23(28)22(27)20(4)30-25/h9,12-13,20-25,27-29H,7-8,10-11,14-16H2,1-6H3
InChIKeyYRMNOGCLIIGQEI-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.81
Rot. Bonds3

About 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol

2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 163072754) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
PubChem CID163072754
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCCC(C)=CCC(C(C)(C)OC2OC(C)C(O)C(O)C2O)CCC(C)=CCC1
InChIInChI=1S/C26H44O5/c1-17-9-7-11-18(2)13-15-21(16-14-19(3)12-8-10-17)26(5,6)31-25-24(29)23(28)22(27)20(4)30-25/h9,12-13,20-25,27-29H,7-8,10-11,14-16H2,1-6H3
InChIKeyYRMNOGCLIIGQEI-UHFFFAOYSA-N
XLogP4.81
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 132552258
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 132552259
2-[(3E,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
CID 101418223
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
CID 6443020
(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
CID 162994350
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
CID 57380394
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990
(3E)-2-[(3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-6-methylhepta-3,5-dien-2-ol
CID 171119848
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol (CID 163072754) is 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol is CC1=CCCC(C)=CCC(C(C)(C)OC2OC(C)C(O)C(O)C2O)CCC(C)=CCC1.
What is the InChIKey of 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is YRMNOGCLIIGQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-17-9-7-11-18(2)13-15-21(16-14-19(3)12-8-10-17)26(5,6)31-25-24(29)23(28)22(27)20(4)30-25/h9,12-13,20-25,27-29H,7-8,10-11,14-16H2,1-6H3.
What are the key properties of 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol?
2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 436.63 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 163072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).