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

C8H12O3S — CID 130230960

IUPAC(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)OC2CS[C@@H](C=O)[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-/m0/s1
InChIKeyPLJDPCKBUDCRQP-BYRXKDITSA-N
MW188.25 g/mol
LogP0.82
Rot. Bonds1

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

(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde (PubChem CID 130230960) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
PubChem CID130230960
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)OC2CS[C@@H](C=O)[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-/m0/s1
InChIKeyPLJDPCKBUDCRQP-BYRXKDITSA-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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Related Compounds

(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130226367
[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 16735502
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 10878680
[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate
CID 101384983
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
CID 23218533
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-dimethylsilane;(3aS,4R,5S,6aR)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide;methane
CID 159029207
2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
CID 74396576
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049

Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde (CID 130230960) is (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde is CC1(C)OC2CS[C@@H](C=O)[C@H]2O1.
What is the InChIKey of (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
The InChIKey is PLJDPCKBUDCRQP-BYRXKDITSA-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-/m0/s1.
What are the key properties of (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde?
(3aS,4R)-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 (3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 130230960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).