(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C13H24O4S — CID 11821887

IUPAC(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O4S/c1-5-6-7-18-8-9-10-11(12(14-4)15-9)17-13(2,3)16-10/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeySSKMSDVRJFYGDQ-DDHJBXDOSA-N
MW276.40 g/mol
LogP2.41
Rot. Bonds6

About (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 11821887) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID11821887
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O4S/c1-5-6-7-18-8-9-10-11(12(14-4)15-9)17-13(2,3)16-10/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeySSKMSDVRJFYGDQ-DDHJBXDOSA-N
XLogP2.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-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,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(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
(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 11148166
(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
(1S,2R,5R,7R)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
CID 11672814
S-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-methylsulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 11709627
(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102392910
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 11821887) is (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCCCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is SSKMSDVRJFYGDQ-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-6-7-18-8-9-10-11(12(14-4)15-9)17-13(2,3)16-10/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 276.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 11821887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).