[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate

C27H48O7 — CID 88651292

IUPAC[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@]1(O)CO[C@]2(CC3CO3)[C@@H](O)CO[C@@H]21
InChIInChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)34-27(30)21-33-26(18-22-19-31-22)23(28)20-32-25(26)27/h22-23,25,28,30H,2-21H2,1H3/t22?,23-,25-,26+,27+/m0/s1
InChIKeyZUKOCZYUBTWHQF-OVMNBAMISA-N
MW484.67 g/mol
LogP4.80
Rot. Bonds19

About [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate

[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate (PubChem CID 88651292) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate
PubChem CID88651292
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@]1(O)CO[C@]2(CC3CO3)[C@@H](O)CO[C@@H]21
InChIInChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)34-27(30)21-33-26(18-22-19-31-22)23(28)20-32-25(26)27/h22-23,25,28,30H,2-21H2,1H3/t22?,23-,25-,26+,27+/m0/s1
InChIKeyZUKOCZYUBTWHQF-OVMNBAMISA-N
XLogP4.80
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate?
The IUPAC name of [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate (CID 88651292) is [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@]1(O)CO[C@]2(CC3CO3)[C@@H](O)CO[C@@H]21.
What is the InChIKey of [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate?
The InChIKey is ZUKOCZYUBTWHQF-OVMNBAMISA-N. The full InChI is InChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)34-27(30)21-33-26(18-22-19-31-22)23(28)20-32-25(26)27/h22-23,25,28,30H,2-21H2,1H3/t22?,23-,25-,26+,27+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate?
[(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate has a molecular weight of 484.67 g/mol, XLogP of 4.80, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3,6-dihydroxy-3a-(oxiran-2-ylmethyl)-2,3,5,6a-tetrahydrofuro[3,2-b]furan-6-yl] octadecanoate is sourced from PubChem (CID 88651292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).