(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol

C13H22O6 — CID 129359767

IUPAC(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
SMILESCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@H](O)CO
InChIInChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9+,10-,11+,12+/m1/s1
InChIKeyGWIJXRQWFMLKAN-LVEVGFFFSA-N
MW274.31 g/mol
LogP0.16
Rot. Bonds3

About (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol

(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol (PubChem CID 129359767) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
PubChem CID129359767
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
SMILESCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@H](O)CO
InChIInChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9+,10-,11+,12+/m1/s1
InChIKeyGWIJXRQWFMLKAN-LVEVGFFFSA-N
XLogP0.16
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
CID 58860259
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212
1-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 135041165
(1R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11782604
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(3aR,5R,6S,6aR)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 24903503
(3aS,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11898729
[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 129431441
(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11035813
CID 11888752
CID 11888752
(1R)-1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)-2-hydroxypropoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11759052
4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile
CID 124774056

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol (CID 129359767) is (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol is CO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@H](O)CO.
What is the InChIKey of (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The InChIKey is GWIJXRQWFMLKAN-LVEVGFFFSA-N. The full InChI is InChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol has a molecular weight of 274.31 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol is sourced from PubChem (CID 129359767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).