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

C13H20O6 — CID 121430397

IUPAC2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(OC2[C@H](O)C(C)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C13H20O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-8,10-13,15-16H,1-3H3/t6?,7?,8?,10?,11-,12+,13?
InChIKeyBHUZEFSCUGJIHM-SGKSLFLXSA-N
MW272.30 g/mol
LogP-0.23
Rot. Bonds2

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

2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 121430397) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID121430397
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCC1OC(OC2[C@H](O)C(C)OC(C)[C@@H]2O)C=CC1=O
InChIInChI=1S/C13H20O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-8,10-13,15-16H,1-3H3/t6?,7?,8?,10?,11-,12+,13?
InChIKeyBHUZEFSCUGJIHM-SGKSLFLXSA-N
XLogP-0.23
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The IUPAC name of 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one (CID 121430397) is 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is CC1OC(OC2[C@H](O)C(C)OC(C)[C@@H]2O)C=CC1=O.
What is the InChIKey of 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is BHUZEFSCUGJIHM-SGKSLFLXSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-8,10-13,15-16H,1-3H3/t6?,7?,8?,10?,11-,12+,13?.
What are the key properties of 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one?
2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 272.30 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 121430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).