(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol

C9H16O4S — CID 11096141

IUPAC(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@@H]([C@H](O)CO)SC[C@@H]2O1
InChIInChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyYSGGUGVSXFYQDO-VGRMVHKJSA-N
MW220.29 g/mol
LogP-0.02
Rot. Bonds2

About (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol

(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (PubChem CID 11096141) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
PubChem CID11096141
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@@H]([C@H](O)CO)SC[C@@H]2O1
InChIInChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyYSGGUGVSXFYQDO-VGRMVHKJSA-N
XLogP-0.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (CID 11096141) is (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol is CC1(C)O[C@@H]2[C@@H]([C@H](O)CO)SC[C@@H]2O1.
What is the InChIKey of (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The InChIKey is YSGGUGVSXFYQDO-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
(1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol has a molecular weight of 220.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 11096141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).