(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C11H20O5S — CID 11000063

IUPAC(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILES[3H]C([3H])(SC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCOC
InChIInChI=1S/C11H20O5S/c1-11(2)15-9-8(13-6-12-3)7(5-17-4)14-10(9)16-11/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1/i5T2
InChIKeyDDVMLDRPVNYDLR-WNMRRMNSSA-N
MW268.36 g/mol
LogP1.21
Rot. Bonds5

About (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 11000063) has the molecular formula C11H20O5S and a molecular weight of 268.36 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID11000063
Molecular FormulaC11H20O5S
Molecular Weight268.36 g/mol
Exact Mass268.12
IUPAC Name(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILES[3H]C([3H])(SC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCOC
InChIInChI=1S/C11H20O5S/c1-11(2)15-9-8(13-6-12-3)7(5-17-4)14-10(9)16-11/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1/i5T2
InChIKeyDDVMLDRPVNYDLR-WNMRRMNSSA-N
XLogP1.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 100968137
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10878672
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450635
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 54334987
(3aR,5R,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 58320962
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134352279
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 145161649
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(1S,2R,5R,7R)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
CID 11672814

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 11000063) is (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is [3H]C([3H])(SC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCOC.
What is the InChIKey of (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is DDVMLDRPVNYDLR-WNMRRMNSSA-N. The full InChI is InChI=1S/C11H20O5S/c1-11(2)15-9-8(13-6-12-3)7(5-17-4)14-10(9)16-11/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1/i5T2.
What are the key properties of (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 268.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 11000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).