2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol

C21H36O7 — CID 23786406

IUPAC2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)C(O)CC=C(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H36O7/c1-6-21(5,11-7-8-14(4)15(23)10-9-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8-9,15-20,22-26H,1,7,10-12H2,2-5H3/b14-8+
InChIKeyHNWGKCAQMUZXDX-RIYZIHGNSA-N
MW400.51 g/mol
LogP1.19
Rot. Bonds10

About 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol (PubChem CID 23786406) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol
PubChem CID23786406
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)C(O)CC=C(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H36O7/c1-6-21(5,11-7-8-14(4)15(23)10-9-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8-9,15-20,22-26H,1,7,10-12H2,2-5H3/b14-8+
InChIKeyHNWGKCAQMUZXDX-RIYZIHGNSA-N
XLogP1.19
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol (CID 23786406) is 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol is C=CC(C)(CC/C=C(\C)C(O)CC=C(C)C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is HNWGKCAQMUZXDX-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H36O7/c1-6-21(5,11-7-8-14(4)15(23)10-9-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8-9,15-20,22-26H,1,7,10-12H2,2-5H3/b14-8+.
What are the key properties of 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 400.51 g/mol, XLogP of 1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(6E)-8-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 23786406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).