(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid

C22H36O9 — CID 172839368

IUPAC(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)C([C@H](CC)C(=O)O)O[C@H]1C
InChIInChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14-,18-,19?,20+,21+/m0/s1
InChIKeyWOYASAYXRVNGOY-VLCCAKHCSA-N
MW444.52 g/mol
LogP3.02
Rot. Bonds12

About (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid

(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid (PubChem CID 172839368) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
PubChem CID172839368
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)C([C@H](CC)C(=O)O)O[C@H]1C
InChIInChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14-,18-,19?,20+,21+/m0/s1
InChIKeyWOYASAYXRVNGOY-VLCCAKHCSA-N
XLogP3.02
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid (CID 172839368) is (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)C([C@H](CC)C(=O)O)O[C@H]1C.
What is the InChIKey of (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
The InChIKey is WOYASAYXRVNGOY-VLCCAKHCSA-N. The full InChI is InChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14-,18-,19?,20+,21+/m0/s1.
What are the key properties of (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid has a molecular weight of 444.52 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid is sourced from PubChem (CID 172839368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).