3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid

C30H54O8 — CID 129086462

IUPAC3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
SMILESCCCCCCCCCCCC(CC(=O)OC(CCC)CC(=O)O)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C30H54O8/c1-7-9-10-11-12-13-14-15-16-18-26(20-28(34)37-25(17-8-2)19-27(32)33)38-30-29(36-24(6)31)22(4)21(3)23(5)35-30/h21-23,25-26,29-30H,7-20H2,1-6H3,(H,32,33)/t21-,22+,23?,25?,26?,29?,30+/m1/s1
InChIKeyIDSMFACFMXAVFT-LVEFTBTRSA-N
MW542.75 g/mol
LogP6.82
Rot. Bonds20

About 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid

3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid (PubChem CID 129086462) has the molecular formula C30H54O8 and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
PubChem CID129086462
Molecular FormulaC30H54O8
Molecular Weight542.75 g/mol
Exact Mass542.38
IUPAC Name3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
SMILESCCCCCCCCCCCC(CC(=O)OC(CCC)CC(=O)O)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C30H54O8/c1-7-9-10-11-12-13-14-15-16-18-26(20-28(34)37-25(17-8-2)19-27(32)33)38-30-29(36-24(6)31)22(4)21(3)23(5)35-30/h21-23,25-26,29-30H,7-20H2,1-6H3,(H,32,33)/t21-,22+,23?,25?,26?,29?,30+/m1/s1
InChIKeyIDSMFACFMXAVFT-LVEFTBTRSA-N
XLogP6.82
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid with MolForge

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Related Compounds

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
CID 164709148
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
CID 171608198
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
CID 171608193
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate
CID 163977191
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid?
The IUPAC name of 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid (CID 129086462) is 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid.
What is the SMILES notation for 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid?
The canonical SMILES for 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid is CCCCCCCCCCCC(CC(=O)OC(CCC)CC(=O)O)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid?
The InChIKey is IDSMFACFMXAVFT-LVEFTBTRSA-N. The full InChI is InChI=1S/C30H54O8/c1-7-9-10-11-12-13-14-15-16-18-26(20-28(34)37-25(17-8-2)19-27(32)33)38-30-29(36-24(6)31)22(4)21(3)23(5)35-30/h21-23,25-26,29-30H,7-20H2,1-6H3,(H,32,33)/t21-,22+,23?,25?,26?,29?,30+/m1/s1.
What are the key properties of 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid?
3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid has a molecular weight of 542.75 g/mol, XLogP of 6.82, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid is sourced from PubChem (CID 129086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).