[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate

C21H38O10 — CID 44596240

IUPAC[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(13-29-17(24)10-8-6-4-2)30-21-20(27)19(26)18(25)15(11-22)31-21/h14-15,18-22,25-27H,3-13H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyFFPCAZMUDTXKSB-CMWLGVBASA-N
MW450.53 g/mol
LogP0.42
Rot. Bonds15

About [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate

[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate (PubChem CID 44596240) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate.

Molecular Properties

Compound Name[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate
PubChem CID44596240
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(13-29-17(24)10-8-6-4-2)30-21-20(27)19(26)18(25)15(11-22)31-21/h14-15,18-22,25-27H,3-13H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyFFPCAZMUDTXKSB-CMWLGVBASA-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'}

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Frequently Asked Questions

What is the IUPAC name of [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate?
The IUPAC name of [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate (CID 44596240) is [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate.
What is the SMILES notation for [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate?
The canonical SMILES for [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate is CCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate?
The InChIKey is FFPCAZMUDTXKSB-CMWLGVBASA-N. The full InChI is InChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(13-29-17(24)10-8-6-4-2)30-21-20(27)19(26)18(25)15(11-22)31-21/h14-15,18-22,25-27H,3-13H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1.
What are the key properties of [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate?
[3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 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 [3-hexanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexanoate is sourced from PubChem (CID 44596240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).