[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate

C22H40O10 — CID 138205310

IUPAC[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H40O10/c1-3-5-6-7-8-9-11-18(25)31-15(13-29-17(24)10-4-2)14-30-22-21(28)20(27)19(26)16(12-23)32-22/h15-16,19-23,26-28H,3-14H2,1-2H3
InChIKeyLRXFQYKWBCGNPD-UHFFFAOYSA-N
MW464.55 g/mol
LogP0.81
Rot. Bonds16

About [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate (PubChem CID 138205310) has the molecular formula C22H40O10 and a molecular weight of 464.55 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
PubChem CID138205310
Molecular FormulaC22H40O10
Molecular Weight464.55 g/mol
Exact Mass464.26
IUPAC Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H40O10/c1-3-5-6-7-8-9-11-18(25)31-15(13-29-17(24)10-4-2)14-30-22-21(28)20(27)19(26)16(12-23)32-22/h15-16,19-23,26-28H,3-14H2,1-2H3
InChIKeyLRXFQYKWBCGNPD-UHFFFAOYSA-N
XLogP0.81
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 50.81
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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Related Compounds

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
CID 138242580
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 138285358
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
CID 138234236
[(2R)-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 134762434
[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134758610
[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
CID 138176363
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate?
The IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate (CID 138205310) is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate.
What is the SMILES notation for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate?
The canonical SMILES for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate is CCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate?
The InChIKey is LRXFQYKWBCGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O10/c1-3-5-6-7-8-9-11-18(25)31-15(13-29-17(24)10-4-2)14-30-22-21(28)20(27)19(26)16(12-23)32-22/h15-16,19-23,26-28H,3-14H2,1-2H3.
What are the key properties of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate?
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate has a molecular weight of 464.55 g/mol, XLogP of 0.81, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate is sourced from PubChem (CID 138205310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).