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

C10H16O4 — CID 130313443

IUPAC3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCC1(C)O[C@H]2O[C@@H](CCC=O)C[C@H]2O1
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6-7(4-3-5-11)12-9(8)14-10/h5,7-9H,3-4,6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyKRIMMUQFHWIBET-DJLDLDEBSA-N
MW200.23 g/mol
LogP1.23
Rot. Bonds3

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

3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal (PubChem CID 130313443) has the molecular formula C10H16O4 and a molecular weight of 200.23 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]propanal.

Molecular Properties

Compound Name3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
PubChem CID130313443
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCC1(C)O[C@H]2O[C@@H](CCC=O)C[C@H]2O1
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6-7(4-3-5-11)12-9(8)14-10/h5,7-9H,3-4,6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyKRIMMUQFHWIBET-DJLDLDEBSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]propanal?
The IUPAC name of 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal (CID 130313443) is 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal.
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]propanal?
The canonical SMILES for 3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal is CC1(C)O[C@H]2O[C@@H](CCC=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]propanal?
The InChIKey is KRIMMUQFHWIBET-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(2)13-8-6-7(4-3-5-11)12-9(8)14-10/h5,7-9H,3-4,6H2,1-2H3/t7-,8+,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]propanal?
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal has a molecular weight of 200.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 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]propanal is sourced from PubChem (CID 130313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).