[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

C21H36O9 — CID 131752240

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
SMILESC/C(=C\C(=O)OC1OC(CO)C(O)C(O)C1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+
InChIKeyMSRVZJWXQUEINS-WAAHFECUSA-N
MW432.51 g/mol
LogP-0.09
Rot. Bonds10

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate (PubChem CID 131752240) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
PubChem CID131752240
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
SMILESC/C(=C\C(=O)OC1OC(CO)C(O)C(O)C1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+
InChIKeyMSRVZJWXQUEINS-WAAHFECUSA-N
XLogP-0.09
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate (CID 131752240) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate is C/C(=C\C(=O)OC1OC(CO)C(O)C(O)C1O)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The InChIKey is MSRVZJWXQUEINS-WAAHFECUSA-N. The full InChI is InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate has a molecular weight of 432.51 g/mol, XLogP of -0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate is sourced from PubChem (CID 131752240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).