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

C9H16O4S — CID 59356311

IUPAC1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)OC2[C@@H](C(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+/m0/s1
InChIKeyYSGGUGVSXFYQDO-PQFASMLDSA-N
MW220.29 g/mol
LogP-0.02
Rot. Bonds2

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

1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (PubChem CID 59356311) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-[(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 Name1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
PubChem CID59356311
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)OC2[C@@H](C(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+/m0/s1
InChIKeyYSGGUGVSXFYQDO-PQFASMLDSA-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 1-[(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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Related Compounds

(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
Ethyl 3,4-o-isopropylidene-1-thio-beta-d-galactopyranoside
CID 53840496
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 91455715
1,2-o-Isopropylidene-6-thio-alpha-d-glucofuranose
CID 10585896
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(3aS,4R,6aR)-4-((4R)-2,2-dimethyl[1,3]dioxolan-4-yl)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole
CID 10989032
(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747726
(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747877

Frequently Asked Questions

What is the IUPAC name of 1-[(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 1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (CID 59356311) is 1-[(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 1-[(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 1-[(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)OC2[C@@H](C(O)CO)SC[C@@H]2O1.
What is the InChIKey of 1-[(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-PQFASMLDSA-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+/m0/s1.
What are the key properties of 1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
1-[(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 1-[(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 59356311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).