3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

C11H18O6 — CID 10729080

IUPAC3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
SMILESCO[C@@H]1O[C@H](CCC(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(4-5-7(12)13)15-10(14-3)9(8)17-11/h6,8-10H,4-5H2,1-3H3,(H,12,13)/t6-,8-,9-,10-/m1/s1
InChIKeyATCQLTOPZIHZRS-PEBGCTIMSA-N
MW246.26 g/mol
LogP0.74
Rot. Bonds4

About 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (PubChem CID 10729080) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
PubChem CID10729080
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
SMILESCO[C@@H]1O[C@H](CCC(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(4-5-7(12)13)15-10(14-3)9(8)17-11/h6,8-10H,4-5H2,1-3H3,(H,12,13)/t6-,8-,9-,10-/m1/s1
InChIKeyATCQLTOPZIHZRS-PEBGCTIMSA-N
XLogP0.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid with MolForge

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Related Compounds

[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pentanoate
CID 44337177
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 44337384
methyl 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]propanoate
CID 49773801
3-(5-(1,3-Dioxolan-2-yl)oxolan-2-yl)propanoic acid
CID 122163903
Methyl [(3as,4s,6r,6ar)-6-(hydroxymethyl)-2,2,-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 11075732
ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11172996
2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 68236452
3-Hydroxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)oxolan-2-one
CID 14015241
5-(5-Hydroxyoxolan-2-yl)oxolan-2-one
CID 126704594
(5S)-5-[(2S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropyl]oxolan-2-one
CID 11658797
[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] hexadecanoate
CID 11826632
(3aR,3bS,7S,7aR,8aR)-5,7-Dihydroxy-2,2-dimethylhexahydro-3aH-[1,3]dioxolo[4',5':4,5]furo[3,2-b]pyran-5-carboxylic acid
CID 44511292

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (CID 10729080) is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is CO[C@@H]1O[C@H](CCC(=O)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The InChIKey is ATCQLTOPZIHZRS-PEBGCTIMSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-8-6(4-5-7(12)13)15-10(14-3)9(8)17-11/h6,8-10H,4-5H2,1-3H3,(H,12,13)/t6-,8-,9-,10-/m1/s1.
What are the key properties of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is sourced from PubChem (CID 10729080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).