methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol

C25H48O8 — CID 145368377

IUPACmethanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC.CO
InChIInChI=1S/C24H44O7.CH4O/c1-9-19(28-6)17(4)22-23(31-22)21(25)16(3)12-10-11-15(2)13-18(27-5)14-20(29-7)24(26)30-8;1-2/h10-12,16-26H,9,13-14H2,1-8H3;2H,1H3/b12-10+,15-11+;
InChIKeyXGVGHZHOFOEMRG-FMJMZJACSA-N
MW476.65 g/mol
LogP2.70
Rot. Bonds16

About methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol

methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol (PubChem CID 145368377) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol.

Molecular Properties

Compound Namemethanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
PubChem CID145368377
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Namemethanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC.CO
InChIInChI=1S/C24H44O7.CH4O/c1-9-19(28-6)17(4)22-23(31-22)21(25)16(3)12-10-11-15(2)13-18(27-5)14-20(29-7)24(26)30-8;1-2/h10-12,16-26H,9,13-14H2,1-8H3;2H,1H3/b12-10+,15-11+;
InChIKeyXGVGHZHOFOEMRG-FMJMZJACSA-N
XLogP2.70
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The IUPAC name of methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol (CID 145368377) is methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol.
What is the SMILES notation for methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The canonical SMILES for methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol is CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC.CO.
What is the InChIKey of methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The InChIKey is XGVGHZHOFOEMRG-FMJMZJACSA-N. The full InChI is InChI=1S/C24H44O7.CH4O/c1-9-19(28-6)17(4)22-23(31-22)21(25)16(3)12-10-11-15(2)13-18(27-5)14-20(29-7)24(26)30-8;1-2/h10-12,16-26H,9,13-14H2,1-8H3;2H,1H3/b12-10+,15-11+;.
What are the key properties of methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol has a molecular weight of 476.65 g/mol, XLogP of 2.70, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol is sourced from PubChem (CID 145368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).