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

C26H44O6 — CID 54762754

IUPAC(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1
InChIInChI=1S/C26H44O6/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/h14-15,20-24,27-28H,2-13,16-19H2,1H3/t20-,21-,22-,23-,24-,26+/m0/s1
InChIKeyCQCWVLFAKBDZBV-LQCCLCBXSA-N
MW452.63 g/mol
LogP4.95
Rot. Bonds14

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

(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (PubChem CID 54762754) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one.

Molecular Properties

Compound Name(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
PubChem CID54762754
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1
InChIInChI=1S/C26H44O6/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/h14-15,20-24,27-28H,2-13,16-19H2,1H3/t20-,21-,22-,23-,24-,26+/m0/s1
InChIKeyCQCWVLFAKBDZBV-LQCCLCBXSA-N
XLogP4.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The IUPAC name of (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (CID 54762754) is (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one.
What is the SMILES notation for (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The canonical SMILES for (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is CCCCCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1.
What is the InChIKey of (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The InChIKey is CQCWVLFAKBDZBV-LQCCLCBXSA-N. The full InChI is InChI=1S/C26H44O6/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/h14-15,20-24,27-28H,2-13,16-19H2,1H3/t20-,21-,22-,23-,24-,26+/m0/s1.
What are the key properties of (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one has a molecular weight of 452.63 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxypentadecyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is sourced from PubChem (CID 54762754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).