(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C12H16O3S — CID 176778172

IUPAC(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccs1)C[C@@H]2O
InChIInChI=1S/C12H16O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7-8,10-11,13H,6H2,1-2H3/t7-,8+,10-,11+/m1/s1
InChIKeyGNMHJZGQSQZRKP-MKHNBGRSSA-N
MW240.32 g/mol
LogP2.12
Rot. Bonds1

About (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 176778172) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID176778172
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccs1)C[C@@H]2O
InChIInChI=1S/C12H16O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7-8,10-11,13H,6H2,1-2H3/t7-,8+,10-,11+/m1/s1
InChIKeyGNMHJZGQSQZRKP-MKHNBGRSSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 176778172) is (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccs1)C[C@@H]2O.
What is the InChIKey of (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is GNMHJZGQSQZRKP-MKHNBGRSSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2)14-10-7(9-4-3-5-16-9)6-8(13)11(10)15-12/h3-5,7-8,10-11,13H,6H2,1-2H3/t7-,8+,10-,11+/m1/s1.
What are the key properties of (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 240.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 176778172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).