(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one

C13H20O7 — CID 135038626

IUPAC(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
SMILESCO[C@H]1O[C@H]([C@@H]2OC(=O)CC2CO)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8-6(5-14)4-7(15)17-8/h6,8-12,14H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1
InChIKeyGCFBHQUWZNWWDG-JZUDMIHDSA-N
MW288.30 g/mol
LogP-0.20
Rot. Bonds3

About (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one

(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one (PubChem CID 135038626) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
PubChem CID135038626
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
SMILESCO[C@H]1O[C@H]([C@@H]2OC(=O)CC2CO)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8-6(5-14)4-7(15)17-8/h6,8-12,14H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1
InChIKeyGCFBHQUWZNWWDG-JZUDMIHDSA-N
XLogP-0.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one with MolForge

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Related Compounds

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(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
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(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
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(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
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(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
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1-[(2R,3R,5R)-5-[(3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methyloxolan-3-yl]ethanone
CID 13831275

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one (CID 135038626) is (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one is CO[C@H]1O[C@H]([C@@H]2OC(=O)CC2CO)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is GCFBHQUWZNWWDG-JZUDMIHDSA-N. The full InChI is InChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8-6(5-14)4-7(15)17-8/h6,8-12,14H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one?
(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 288.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 135038626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).