(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol

C28H54O9 — CID 5273359

IUPAC(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC2O[C@H](C)[C@@H](OCCCCCCCC)[C@H](O)[C@H]2O)O[C@@H]1C
InChIInChI=1S/C28H54O9/c1-5-7-9-11-13-15-17-33-25-19(3)35-27(23(31)21(25)29)37-28-24(32)22(30)26(20(4)36-28)34-18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27?,28-/m1/s1
InChIKeyVOOJHYHHTJRQBK-LFWVFXIISA-N
MW534.73 g/mol
LogP3.43
Rot. Bonds18

About (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol

(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol (PubChem CID 5273359) has the molecular formula C28H54O9 and a molecular weight of 534.73 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol
PubChem CID5273359
Molecular FormulaC28H54O9
Molecular Weight534.73 g/mol
Exact Mass534.38
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC2O[C@H](C)[C@@H](OCCCCCCCC)[C@H](O)[C@H]2O)O[C@@H]1C
InChIInChI=1S/C28H54O9/c1-5-7-9-11-13-15-17-33-25-19(3)35-27(23(31)21(25)29)37-28-24(32)22(30)26(20(4)36-28)34-18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27?,28-/m1/s1
InChIKeyVOOJHYHHTJRQBK-LFWVFXIISA-N
XLogP3.43
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol (CID 5273359) is (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol is CCCCCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC2O[C@H](C)[C@@H](OCCCCCCCC)[C@H](O)[C@H]2O)O[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The InChIKey is VOOJHYHHTJRQBK-LFWVFXIISA-N. The full InChI is InChI=1S/C28H54O9/c1-5-7-9-11-13-15-17-33-25-19(3)35-27(23(31)21(25)29)37-28-24(32)22(30)26(20(4)36-28)34-18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27?,28-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol has a molecular weight of 534.73 g/mol, XLogP of 3.43, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-octoxyoxan-2-yl]oxy-6-methyl-5-octoxyoxane-3,4-diol is sourced from PubChem (CID 5273359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).