(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol

C25H48O6 — CID 54274470

IUPAC(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCC=CCCCCCCCCOC[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-20-21-22(26)23(27)24(28)25(29-2)31-21/h10-11,21-28H,3-9,12-20H2,1-2H3/t21-,22-,23+,24-,25?/m1/s1
InChIKeyRMKZEWTXJJKNKG-BIFUOPDKSA-N
MW444.65 g/mol
LogP4.49
Rot. Bonds19

About (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol (PubChem CID 54274470) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol
PubChem CID54274470
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCC=CCCCCCCCCOC[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-20-21-22(26)23(27)24(28)25(29-2)31-21/h10-11,21-28H,3-9,12-20H2,1-2H3/t21-,22-,23+,24-,25?/m1/s1
InChIKeyRMKZEWTXJJKNKG-BIFUOPDKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol (CID 54274470) is (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol is CCCCCCCCC=CCCCCCCCCOC[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol?
The InChIKey is RMKZEWTXJJKNKG-BIFUOPDKSA-N. The full InChI is InChI=1S/C25H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-20-21-22(26)23(27)24(28)25(29-2)31-21/h10-11,21-28H,3-9,12-20H2,1-2H3/t21-,22-,23+,24-,25?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol 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 (3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54274470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).