2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol

C41H60I6O8 — CID 11423501

IUPAC2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol
SMILESCOC1OC(CO)C(O)C(OCCCCCCCCCCCOc2c(I)cc(I)cc2I)C1OCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C41H60I6O8/c1-50-41-40(54-23-19-15-11-7-3-5-9-13-17-21-52-38-33(46)26-30(43)27-34(38)47)39(36(49)35(28-48)55-41)53-22-18-14-10-6-2-4-8-12-16-20-51-37-31(44)24-29(42)25-32(37)45/h24-27,35-36,39-41,48-49H,2-23,28H2,1H3
InChIKeyXLEIKYLYRYWHOG-UHFFFAOYSA-N
MW1442.35 g/mol
LogP12.29
Rot. Bonds30

About 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol

2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol (PubChem CID 11423501) has the molecular formula C41H60I6O8 and a molecular weight of 1442.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol
PubChem CID11423501
Molecular FormulaC41H60I6O8
Molecular Weight1442.35 g/mol
Exact Mass1441.86
IUPAC Name2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol
SMILESCOC1OC(CO)C(O)C(OCCCCCCCCCCCOc2c(I)cc(I)cc2I)C1OCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C41H60I6O8/c1-50-41-40(54-23-19-15-11-7-3-5-9-13-17-21-52-38-33(46)26-30(43)27-34(38)47)39(36(49)35(28-48)55-41)53-22-18-14-10-6-2-4-8-12-16-20-51-37-31(44)24-29(42)25-32(37)45/h24-27,35-36,39-41,48-49H,2-23,28H2,1H3
InChIKeyXLEIKYLYRYWHOG-UHFFFAOYSA-N
XLogP12.29
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.35
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride
CID 11093597
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
CID 101138639
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
2-hexoxy-1,3,5-triiodobenzene
CID 18999254

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol (CID 11423501) is 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol is COC1OC(CO)C(O)C(OCCCCCCCCCCCOc2c(I)cc(I)cc2I)C1OCCCCCCCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol?
The InChIKey is XLEIKYLYRYWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60I6O8/c1-50-41-40(54-23-19-15-11-7-3-5-9-13-17-21-52-38-33(46)26-30(43)27-34(38)47)39(36(49)35(28-48)55-41)53-22-18-14-10-6-2-4-8-12-16-20-51-37-31(44)24-29(42)25-32(37)45/h24-27,35-36,39-41,48-49H,2-23,28H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol?
2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol has a molecular weight of 1442.35 g/mol, XLogP of 12.29, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methoxy-4,5-bis[11-(2,4,6-triiodophenoxy)undecoxy]oxan-3-ol is sourced from PubChem (CID 11423501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).