(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde

C8H12O3S — CID 130226367

IUPAC(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](C=O)SC[C@H]2O1
InChIInChI=1S/C8H12O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyPLJDPCKBUDCRQP-DSYKOEDSSA-N
MW188.25 g/mol
LogP0.82
Rot. Bonds1

About (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde

(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde (PubChem CID 130226367) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
PubChem CID130226367
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](C=O)SC[C@H]2O1
InChIInChI=1S/C8H12O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyPLJDPCKBUDCRQP-DSYKOEDSSA-N
XLogP0.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.82
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 (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde (CID 130226367) is (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde is CC1(C)O[C@H]2[C@H](C=O)SC[C@H]2O1.
What is the InChIKey of (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The InChIKey is PLJDPCKBUDCRQP-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde has a molecular weight of 188.25 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 130226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).