2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C26H48O15 — CID 72813698

IUPAC2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCCCCCCCOC1OC(COC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C26H48O15/c1-3-4-5-6-7-8-9-36-24-22(34)19(31)16(28)13(40-24)11-38-26-23(35)20(32)17(29)14(41-26)10-37-25-21(33)18(30)15(27)12(2)39-25/h12-35H,3-11H2,1-2H3
InChIKeyLBPDJQDWPWCRFJ-UHFFFAOYSA-N
MW600.65 g/mol
LogP-3.16
Rot. Bonds14

About 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 72813698) has the molecular formula C26H48O15 and a molecular weight of 600.65 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID72813698
Molecular FormulaC26H48O15
Molecular Weight600.65 g/mol
Exact Mass600.30
IUPAC Name2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCCCCCCCOC1OC(COC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C26H48O15/c1-3-4-5-6-7-8-9-36-24-22(34)19(31)16(28)13(40-24)11-38-26-23(35)20(32)17(29)14(41-26)10-37-25-21(33)18(30)15(27)12(2)39-25/h12-35H,3-11H2,1-2H3
InChIKeyLBPDJQDWPWCRFJ-UHFFFAOYSA-N
XLogP-3.16
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 5-3.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 72813698) is 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CCCCCCCCOC1OC(COC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is LBPDJQDWPWCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O15/c1-3-4-5-6-7-8-9-36-24-22(34)19(31)16(28)13(40-24)11-38-26-23(35)20(32)17(29)14(41-26)10-37-25-21(33)18(30)15(27)12(2)39-25/h12-35H,3-11H2,1-2H3.
What are the key properties of 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 600.65 g/mol, XLogP of -3.16, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-octoxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 72813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).