(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C12H14O3S — CID 167462001

IUPAC(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](c3cccs3)CC(=O)[C@@H]2O1
InChIInChI=1S/C12H14O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7,10-11H,6H2,1-2H3/t7-,10-,11+/m1/s1
InChIKeyYWRZYIANLNGUTJ-ONOSFVFSSA-N
MW238.31 g/mol
LogP2.32
Rot. Bonds1

About (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 167462001) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID167462001
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](c3cccs3)CC(=O)[C@@H]2O1
InChIInChI=1S/C12H14O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7,10-11H,6H2,1-2H3/t7-,10-,11+/m1/s1
InChIKeyYWRZYIANLNGUTJ-ONOSFVFSSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 167462001) is (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@@H](c3cccs3)CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is YWRZYIANLNGUTJ-ONOSFVFSSA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7,10-11H,6H2,1-2H3/t7-,10-,11+/m1/s1.
What are the key properties of (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 238.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 167462001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).