5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione

C11H16O5S2 — CID 134917378

IUPAC5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(=S)O1
InChIInChI=1S/C11H16O5S2/c1-11(2)15-8-7(12-3)6(14-9(8)16-11)5-4-18-10(17)13-5/h5-9H,4H2,1-3H3/t5?,6-,7+,8-,9-/m1/s1
InChIKeyXNWPWMMLURRNMS-HFYYSOHNSA-N
MW292.38 g/mol
LogP1.29
Rot. Bonds2

About 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione

5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione (PubChem CID 134917378) has the molecular formula C11H16O5S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
PubChem CID134917378
Molecular FormulaC11H16O5S2
Molecular Weight292.38 g/mol
Exact Mass292.04
IUPAC Name5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(=S)O1
InChIInChI=1S/C11H16O5S2/c1-11(2)15-8-7(12-3)6(14-9(8)16-11)5-4-18-10(17)13-5/h5-9H,4H2,1-3H3/t5?,6-,7+,8-,9-/m1/s1
InChIKeyXNWPWMMLURRNMS-HFYYSOHNSA-N
XLogP1.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione with MolForge

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Related Compounds

(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
4-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 15451350
(2S,3S,4S,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethoxyoxane-3,4-diol
CID 11232903
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 44521431
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415
propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
CID 100982029
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-trimethylsilane
CID 102321182

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione?
The IUPAC name of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione (CID 134917378) is 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(=S)O1.
What is the InChIKey of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione?
The InChIKey is XNWPWMMLURRNMS-HFYYSOHNSA-N. The full InChI is InChI=1S/C11H16O5S2/c1-11(2)15-8-7(12-3)6(14-9(8)16-11)5-4-18-10(17)13-5/h5-9H,4H2,1-3H3/t5?,6-,7+,8-,9-/m1/s1.
What are the key properties of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione?
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione has a molecular weight of 292.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 134917378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).