(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C20H38O9 — CID 46937084

IUPAC(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChIKeyFBVFDKBCZLMLQT-PPCMOIRNSA-N
MW422.52 g/mol
LogP0.04
Rot. Bonds11

About (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 46937084) has the molecular formula C20H38O9 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID46937084
Molecular FormulaC20H38O9
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChIKeyFBVFDKBCZLMLQT-PPCMOIRNSA-N
XLogP0.04
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 46937084) is (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is FBVFDKBCZLMLQT-PPCMOIRNSA-N. The full InChI is InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 422.52 g/mol, XLogP of 0.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 46937084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).