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

C15H22O6 — CID 134944322

IUPAC(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCC[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/C15H22O6/c1-2-9(16)5-11-6-10(17)7-15(20-11)8-13-12(21-15)3-4-14(18)19-13/h3-4,9-13,16-17H,2,5-8H2,1H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyTZAKDTHYSWRCNI-XTXFXJEVSA-N
MW298.34 g/mol
LogP0.65
Rot. Bonds3

About (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (PubChem CID 134944322) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
PubChem CID134944322
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
SMILESCC[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/C15H22O6/c1-2-9(16)5-11-6-10(17)7-15(20-11)8-13-12(21-15)3-4-14(18)19-13/h3-4,9-13,16-17H,2,5-8H2,1H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyTZAKDTHYSWRCNI-XTXFXJEVSA-N
XLogP0.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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(2R)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231438
(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231439
(2R)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231440
(2S)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231441
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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-hydroxybutyl]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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one (CID 134944322) is (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]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-hydroxybutyl]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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is CC[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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one?
The InChIKey is TZAKDTHYSWRCNI-XTXFXJEVSA-N. The full InChI is InChI=1S/C15H22O6/c1-2-9(16)5-11-6-10(17)7-15(20-11)8-13-12(21-15)3-4-14(18)19-13/h3-4,9-13,16-17H,2,5-8H2,1H3/t9-,10-,11-,12-,13-,15+/m0/s1.
What are the key properties of (2R,3aS,4'S,6'S,7aS)-4'-hydroxy-6'-[(2S)-2-hydroxybutyl]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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one has a molecular weight of 298.34 g/mol, XLogP of 0.65, 3 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-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one is sourced from PubChem (CID 134944322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).