3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid

C10H16O5 — CID 129138394

IUPAC3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid
SMILESCC1(C)O[C@H]2O[C@@H](CCC(=O)O)C[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-7-5-6(3-4-8(11)12)13-9(7)15-10/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+,9+/m0/s1
InChIKeyKTVRQMIUWYABIZ-LKEWCRSYSA-N
MW216.23 g/mol
LogP1.12
Rot. Bonds3

About 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid

3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid (PubChem CID 129138394) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid
PubChem CID129138394
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid
SMILESCC1(C)O[C@H]2O[C@@H](CCC(=O)O)C[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-7-5-6(3-4-8(11)12)13-9(7)15-10/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+,9+/m0/s1
InChIKeyKTVRQMIUWYABIZ-LKEWCRSYSA-N
XLogP1.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid?
The IUPAC name of 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid (CID 129138394) is 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid is CC1(C)O[C@H]2O[C@@H](CCC(=O)O)C[C@H]2O1.
What is the InChIKey of 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid?
The InChIKey is KTVRQMIUWYABIZ-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-7-5-6(3-4-8(11)12)13-9(7)15-10/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+,9+/m0/s1.
What are the key properties of 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid?
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid is sourced from PubChem (CID 129138394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).