(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol

C34H68O6 — CID 101366680

IUPAC(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
SMILESCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCC)[C@@H]1OCCCCCCCC
InChIInChI=1S/C34H68O6/c1-4-7-10-13-16-17-18-19-22-23-26-37-32-31(36)30(29-35)40-34(39-28-25-21-15-12-9-6-3)33(32)38-27-24-20-14-11-8-5-2/h30-36H,4-29H2,1-3H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyCWAVIHYBMQTVHT-BGSSSCFASA-N
MW572.91 g/mol
LogP8.49
Rot. Bonds29

About (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol

(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol (PubChem CID 101366680) has the molecular formula C34H68O6 and a molecular weight of 572.91 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
PubChem CID101366680
Molecular FormulaC34H68O6
Molecular Weight572.91 g/mol
Exact Mass572.50
IUPAC Name(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
SMILESCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCC)[C@@H]1OCCCCCCCC
InChIInChI=1S/C34H68O6/c1-4-7-10-13-16-17-18-19-22-23-26-37-32-31(36)30(29-35)40-34(39-28-25-21-15-12-9-6-3)33(32)38-27-24-20-14-11-8-5-2/h30-36H,4-29H2,1-3H3/t30-,31-,32+,33-,34-/m1/s1
InChIKeyCWAVIHYBMQTVHT-BGSSSCFASA-N
XLogP8.49
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(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
(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
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol (CID 101366680) is (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol is CCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCC)[C@@H]1OCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol?
The InChIKey is CWAVIHYBMQTVHT-BGSSSCFASA-N. The full InChI is InChI=1S/C34H68O6/c1-4-7-10-13-16-17-18-19-22-23-26-37-32-31(36)30(29-35)40-34(39-28-25-21-15-12-9-6-3)33(32)38-27-24-20-14-11-8-5-2/h30-36H,4-29H2,1-3H3/t30-,31-,32+,33-,34-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol has a molecular weight of 572.91 g/mol, XLogP of 8.49, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol is sourced from PubChem (CID 101366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).