1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol

C11H20O5S — CID 67733196

IUPAC1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
SMILESCOC1O[C@H](CSC(C)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H20O5S/c1-6(12)17-5-7-8-9(10(13-4)14-7)16-11(2,3)15-8/h6-10,12H,5H2,1-4H3/t6?,7-,8-,9-,10?/m1/s1
InChIKeyBNYVIGHNOJRKPQ-KMWRWULUSA-N
MW264.34 g/mol
LogP0.95
Rot. Bonds4

About 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol

1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol (PubChem CID 67733196) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
PubChem CID67733196
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
SMILESCOC1O[C@H](CSC(C)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H20O5S/c1-6(12)17-5-7-8-9(10(13-4)14-7)16-11(2,3)15-8/h6-10,12H,5H2,1-4H3/t6?,7-,8-,9-,10?/m1/s1
InChIKeyBNYVIGHNOJRKPQ-KMWRWULUSA-N
XLogP0.95
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol?
The IUPAC name of 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol (CID 67733196) is 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol?
The canonical SMILES for 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol is COC1O[C@H](CSC(C)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol?
The InChIKey is BNYVIGHNOJRKPQ-KMWRWULUSA-N. The full InChI is InChI=1S/C11H20O5S/c1-6(12)17-5-7-8-9(10(13-4)14-7)16-11(2,3)15-8/h6-10,12H,5H2,1-4H3/t6?,7-,8-,9-,10?/m1/s1.
What are the key properties of 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol?
1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol has a molecular weight of 264.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 67733196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).