[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate

C32H54O8 — CID 123837856

IUPAC[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
SMILESCCCCCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(O)C=CC3O2)O1)OC(C)=O
InChIInChI=1S/C32H54O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h18-19,26-31,35H,4-17,20-23H2,1-3H3
InChIKeyCWDBILQZIKABCI-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.66
Rot. Bonds18

About [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate

[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate (PubChem CID 123837856) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate.

Molecular Properties

Compound Name[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
PubChem CID123837856
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
SMILESCCCCCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(O)C=CC3O2)O1)OC(C)=O
InChIInChI=1S/C32H54O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h18-19,26-31,35H,4-17,20-23H2,1-3H3
InChIKeyCWDBILQZIKABCI-UHFFFAOYSA-N
XLogP6.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The IUPAC name of [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate (CID 123837856) is [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate.
What is the SMILES notation for [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The canonical SMILES for [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate is CCCCCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(O)C=CC3O2)O1)OC(C)=O.
What is the InChIKey of [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The InChIKey is CWDBILQZIKABCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h18-19,26-31,35H,4-17,20-23H2,1-3H3.
What are the key properties of [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
[6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate has a molecular weight of 566.78 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2-acetyloxyheptadecyl)-5-hydroxyspiro[3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate is sourced from PubChem (CID 123837856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).