4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one

C26H46O6 — CID 58078448

IUPAC4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCCCCCCCCCCCCCC(O)CC1CC(O)CC2(CC3OC(=O)CCC3O2)O1
InChIInChI=1S/C26H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(27)16-22-17-21(28)18-26(31-22)19-24-23(32-26)14-15-25(29)30-24/h20-24,27-28H,2-19H2,1H3
InChIKeyMSSVEPQXSVHHOQ-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.17
Rot. Bonds14

About 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one

4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (PubChem CID 58078448) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one.

Molecular Properties

Compound Name4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
PubChem CID58078448
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCCCCCCCCCCCCCC(O)CC1CC(O)CC2(CC3OC(=O)CCC3O2)O1
InChIInChI=1S/C26H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(27)16-22-17-21(28)18-26(31-22)19-24-23(32-26)14-15-25(29)30-24/h20-24,27-28H,2-19H2,1H3
InChIKeyMSSVEPQXSVHHOQ-UHFFFAOYSA-N
XLogP5.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The IUPAC name of 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (CID 58078448) is 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one.
What is the SMILES notation for 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The canonical SMILES for 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is CCCCCCCCCCCCCC(O)CC1CC(O)CC2(CC3OC(=O)CCC3O2)O1.
What is the InChIKey of 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The InChIKey is MSSVEPQXSVHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(27)16-22-17-21(28)18-26(31-22)19-24-23(32-26)14-15-25(29)30-24/h20-24,27-28H,2-19H2,1H3.
What are the key properties of 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one has a molecular weight of 454.65 g/mol, XLogP of 5.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is sourced from PubChem (CID 58078448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).