2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol

C24H42O11 — CID 85227631

IUPAC2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3
InChIKeyQWCOEYNCDIXGMI-UHFFFAOYSA-N
MW506.59 g/mol
LogP-1.07
Rot. Bonds9

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol (PubChem CID 85227631) has the molecular formula C24H42O11 and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol
PubChem CID85227631
Molecular FormulaC24H42O11
Molecular Weight506.59 g/mol
Exact Mass506.27
IUPAC Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3
InChIKeyQWCOEYNCDIXGMI-UHFFFAOYSA-N
XLogP-1.07
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 5-1.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol (CID 85227631) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol is CC1=CCCC(C)(C)C1(O)CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is QWCOEYNCDIXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3.
What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol?
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 506.59 g/mol, XLogP of -1.07, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 85227631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).