[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol

C10H14O3S — CID 154718949

IUPAC[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESC#C[C@]1(CO)SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H14O3S/c1-4-10(6-11)8-7(5-14-10)12-9(2,3)13-8/h1,7-8,11H,5-6H2,2-3H3/t7-,8-,10+/m0/s1
InChIKeyDPZRIGDHJZHEOQ-OYNCUSHFSA-N
MW214.29 g/mol
LogP0.62
Rot. Bonds1

About [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol

[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (PubChem CID 154718949) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
PubChem CID154718949
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESC#C[C@]1(CO)SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H14O3S/c1-4-10(6-11)8-7(5-14-10)12-9(2,3)13-8/h1,7-8,11H,5-6H2,2-3H3/t7-,8-,10+/m0/s1
InChIKeyDPZRIGDHJZHEOQ-OYNCUSHFSA-N
XLogP0.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol with MolForge

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Related Compounds

[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 162420133
((3aS,4R,6aR)-2,2-Dimethyltetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 11063220
[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928061
[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928067
(2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 45358189
[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 130945083
[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 146347429

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The IUPAC name of [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (CID 154718949) is [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is C#C[C@]1(CO)SC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The InChIKey is DPZRIGDHJZHEOQ-OYNCUSHFSA-N. The full InChI is InChI=1S/C10H14O3S/c1-4-10(6-11)8-7(5-14-10)12-9(2,3)13-8/h1,7-8,11H,5-6H2,2-3H3/t7-,8-,10+/m0/s1.
What are the key properties of [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol has a molecular weight of 214.29 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is sourced from PubChem (CID 154718949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).