(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol

C25H48O6 — CID 141122499

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
SMILESCCCCCC/C=C\CCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-23(28)22(27)21(20-26)31-25(24)29-2/h8-9,21-28H,3-7,10-20H2,1-2H3/b9-8-/t21-,22-,23+,24-,25?/m1/s1
InChIKeyQISSHJCTGUHJMN-KIRPLJCZSA-N
MW444.65 g/mol
LogP4.49
Rot. Bonds19

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol (PubChem CID 141122499) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
PubChem CID141122499
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
SMILESCCCCCC/C=C\CCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-23(28)22(27)21(20-26)31-25(24)29-2/h8-9,21-28H,3-7,10-20H2,1-2H3/b9-8-/t21-,22-,23+,24-,25?/m1/s1
InChIKeyQISSHJCTGUHJMN-KIRPLJCZSA-N
XLogP4.49
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-non-2-enoxy]oxane-3,4,5-triol
CID 101197707
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol (CID 141122499) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol is CCCCCC/C=C\CCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol?
The InChIKey is QISSHJCTGUHJMN-KIRPLJCZSA-N. The full InChI is InChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-23(28)22(27)21(20-26)31-25(24)29-2/h8-9,21-28H,3-7,10-20H2,1-2H3/b9-8-/t21-,22-,23+,24-,25?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol has a molecular weight of 444.65 g/mol, XLogP of 4.49, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol is sourced from PubChem (CID 141122499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).