(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol

C13H22O6 — CID 121430412

IUPAC(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol
SMILESCC1OC(C)[C@H](O)C(OC2C=C[C@@H](O)C(C)O2)[C@@H]1O
InChIInChI=1S/C13H22O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-16H,1-3H3/t6?,7?,8?,9-,10?,11-,12+,13?/m1/s1
InChIKeyNZQJOMFYFPYMNO-YNZQIPLNSA-N
MW274.31 g/mol
LogP-0.44
Rot. Bonds2

About (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol

(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol (PubChem CID 121430412) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol.

Molecular Properties

Compound Name(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol
PubChem CID121430412
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol
SMILESCC1OC(C)[C@H](O)C(OC2C=C[C@@H](O)C(C)O2)[C@@H]1O
InChIInChI=1S/C13H22O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-16H,1-3H3/t6?,7?,8?,9-,10?,11-,12+,13?/m1/s1
InChIKeyNZQJOMFYFPYMNO-YNZQIPLNSA-N
XLogP-0.44
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol?
The IUPAC name of (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol (CID 121430412) is (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol.
What is the SMILES notation for (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol?
The canonical SMILES for (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol is CC1OC(C)[C@H](O)C(OC2C=C[C@@H](O)C(C)O2)[C@@H]1O.
What is the InChIKey of (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol?
The InChIKey is NZQJOMFYFPYMNO-YNZQIPLNSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-9(14)4-5-10(18-6)19-13-11(15)7(2)17-8(3)12(13)16/h4-16H,1-3H3/t6?,7?,8?,9-,10?,11-,12+,13?/m1/s1.
What are the key properties of (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol?
(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol has a molecular weight of 274.31 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol is sourced from PubChem (CID 121430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).