2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one

C13H20O5 — CID 90378487

IUPAC2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(OC2C(O)C[C@H](C)OC2C)C=CC1=O
InChIInChI=1S/C13H20O5/c1-7-6-11(15)13(9(3)16-7)18-12-5-4-10(14)8(2)17-12/h4-5,7-9,11-13,15H,6H2,1-3H3/t7-,8?,9?,11?,12?,13?/m0/s1
InChIKeyCAGSIDQRMHZANM-ADBIIRHMSA-N
MW256.30 g/mol
LogP0.80
Rot. Bonds2

About 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one

2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 90378487) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID90378487
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(OC2C(O)C[C@H](C)OC2C)C=CC1=O
InChIInChI=1S/C13H20O5/c1-7-6-11(15)13(9(3)16-7)18-12-5-4-10(14)8(2)17-12/h4-5,7-9,11-13,15H,6H2,1-3H3/t7-,8?,9?,11?,12?,13?/m0/s1
InChIKeyCAGSIDQRMHZANM-ADBIIRHMSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The IUPAC name of 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one (CID 90378487) is 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one is CC1OC(OC2C(O)C[C@H](C)OC2C)C=CC1=O.
What is the InChIKey of 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is CAGSIDQRMHZANM-ADBIIRHMSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-6-11(15)13(9(3)16-7)18-12-5-4-10(14)8(2)17-12/h4-5,7-9,11-13,15H,6H2,1-3H3/t7-,8?,9?,11?,12?,13?/m0/s1.
What are the key properties of 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 256.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-hydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 90378487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).