(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol

C33H64O6 — CID 139996583

IUPAC(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](CO)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C33H64O6/c1-4-7-9-11-13-15-17-19-21-23-26-36-31-30(35)29(28-34)39-33(38-25-6-3)32(31)37-27-24-22-20-18-16-14-12-10-8-5-2/h6,25,29-35H,4-5,7-24,26-28H2,1-3H3/b25-6+/t29-,30-,31+,32-,33?/m1/s1/i26D,27D/t26?,27?,29-,30-,31+,32-,33?
InChIKeyGVCCWGSLYQXMLZ-PQRYQLDESA-N
MW558.88 g/mol
LogP8.23
Rot. Bonds27

About (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol

(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol (PubChem CID 139996583) has the molecular formula C33H64O6 and a molecular weight of 558.88 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol
PubChem CID139996583
Molecular FormulaC33H64O6
Molecular Weight558.88 g/mol
Exact Mass558.48
IUPAC Name(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](CO)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C33H64O6/c1-4-7-9-11-13-15-17-19-21-23-26-36-31-30(35)29(28-34)39-33(38-25-6-3)32(31)37-27-24-22-20-18-16-14-12-10-8-5-2/h6,25,29-35H,4-5,7-24,26-28H2,1-3H3/b25-6+/t29-,30-,31+,32-,33?/m1/s1/i26D,27D/t26?,27?,29-,30-,31+,32-,33?
InChIKeyGVCCWGSLYQXMLZ-PQRYQLDESA-N
XLogP8.23
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204
(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20639661
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
CID 161287839
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate
CID 86628380
(3R,4S,5S,6R)-2-(2-deuteriodecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129031785
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(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
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol (CID 139996583) is (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol is [2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](CO)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol?
The InChIKey is GVCCWGSLYQXMLZ-PQRYQLDESA-N. The full InChI is InChI=1S/C33H64O6/c1-4-7-9-11-13-15-17-19-21-23-26-36-31-30(35)29(28-34)39-33(38-25-6-3)32(31)37-27-24-22-20-18-16-14-12-10-8-5-2/h6,25,29-35H,4-5,7-24,26-28H2,1-3H3/b25-6+/t29-,30-,31+,32-,33?/m1/s1/i26D,27D/t26?,27?,29-,30-,31+,32-,33?.
What are the key properties of (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol?
(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol has a molecular weight of 558.88 g/mol, XLogP of 8.23, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 139996583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).