[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate

C21H38O10 — CID 11733077

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(11-22)30-21-20(27)19(26)18(25)15(31-21)13-29-17(24)10-8-6-4-2/h14-15,18-22,25-27H,3-13H2,1-2H3/t14-,15+,18+,19-,20+,21+/m0/s1
InChIKeyXJCKNWAFMMMVHO-GOLUYEDUSA-N
MW450.53 g/mol
LogP0.42
Rot. Bonds15

About [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate

[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate (PubChem CID 11733077) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
PubChem CID11733077
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(11-22)30-21-20(27)19(26)18(25)15(31-21)13-29-17(24)10-8-6-4-2/h14-15,18-22,25-27H,3-13H2,1-2H3/t14-,15+,18+,19-,20+,21+/m0/s1
InChIKeyXJCKNWAFMMMVHO-GOLUYEDUSA-N
XLogP0.42
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate (CID 11733077) is [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate?
The InChIKey is XJCKNWAFMMMVHO-GOLUYEDUSA-N. The full InChI is InChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(11-22)30-21-20(27)19(26)18(25)15(31-21)13-29-17(24)10-8-6-4-2/h14-15,18-22,25-27H,3-13H2,1-2H3/t14-,15+,18+,19-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate?
[(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate has a molecular weight of 450.53 g/mol, XLogP of 0.42, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S)-1-hexanoyloxy-3-hydroxypropan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate is sourced from PubChem (CID 11733077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).