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

C30H56O10 — CID 138176363

IUPAC[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H56O10/c1-3-5-7-9-11-12-13-15-17-19-26(33)39-23(21-37-25(32)18-16-14-10-8-6-4-2)22-38-30-29(36)28(35)27(34)24(20-31)40-30/h23-24,27-31,34-36H,3-22H2,1-2H3
InChIKeyIFXGOJHRHSFOMR-UHFFFAOYSA-N
MW576.77 g/mol
LogP3.93
Rot. Bonds24

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

[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate (PubChem CID 138176363) has the molecular formula C30H56O10 and a molecular weight of 576.77 g/mol. Its IUPAC name is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
PubChem CID138176363
Molecular FormulaC30H56O10
Molecular Weight576.77 g/mol
Exact Mass576.39
IUPAC Name[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H56O10/c1-3-5-7-9-11-12-13-15-17-19-26(33)39-23(21-37-25(32)18-16-14-10-8-6-4-2)22-38-30-29(36)28(35)27(34)24(20-31)40-30/h23-24,27-31,34-36H,3-22H2,1-2H3
InChIKeyIFXGOJHRHSFOMR-UHFFFAOYSA-N
XLogP3.93
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 53.93
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

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[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
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588

Frequently Asked Questions

What is the IUPAC name of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate?
The IUPAC name of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate (CID 138176363) is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate.
What is the SMILES notation for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate?
The canonical SMILES for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate?
The InChIKey is IFXGOJHRHSFOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O10/c1-3-5-7-9-11-12-13-15-17-19-26(33)39-23(21-37-25(32)18-16-14-10-8-6-4-2)22-38-30-29(36)28(35)27(34)24(20-31)40-30/h23-24,27-31,34-36H,3-22H2,1-2H3.
What are the key properties of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate?
[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate has a molecular weight of 576.77 g/mol, XLogP of 3.93, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate is sourced from PubChem (CID 138176363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).