(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid

C22H42O7 — CID 54363967

IUPAC(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid
SMILESCCCCCCCCOC1(CCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O7/c1-3-5-7-9-11-13-15-22(28-16-14-12-10-8-6-4-2)20(25)18(24)17(23)19(29-22)21(26)27/h17-20,23-25H,3-16H2,1-2H3,(H,26,27)/t17-,18+,19+,20-,22?/m1/s1
InChIKeyUOLQPAURRZWMCP-RGDJTVPYSA-N
MW418.57 g/mol
LogP3.38
Rot. Bonds16

About (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid

(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid (PubChem CID 54363967) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid
PubChem CID54363967
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid
SMILESCCCCCCCCOC1(CCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O7/c1-3-5-7-9-11-13-15-22(28-16-14-12-10-8-6-4-2)20(25)18(24)17(23)19(29-22)21(26)27/h17-20,23-25H,3-16H2,1-2H3,(H,26,27)/t17-,18+,19+,20-,22?/m1/s1
InChIKeyUOLQPAURRZWMCP-RGDJTVPYSA-N
XLogP3.38
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid (CID 54363967) is (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid is CCCCCCCCOC1(CCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid?
The InChIKey is UOLQPAURRZWMCP-RGDJTVPYSA-N. The full InChI is InChI=1S/C22H42O7/c1-3-5-7-9-11-13-15-22(28-16-14-12-10-8-6-4-2)20(25)18(24)17(23)19(29-22)21(26)27/h17-20,23-25H,3-16H2,1-2H3,(H,26,27)/t17-,18+,19+,20-,22?/m1/s1.
What are the key properties of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid?
(2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid has a molecular weight of 418.57 g/mol, XLogP of 3.38, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-octoxy-6-octyloxane-2-carboxylic acid is sourced from PubChem (CID 54363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).