(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C15H20O3S — CID 132530476

IUPAC(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1ccc(S[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C)cc1
InChIInChI=1S/C15H20O3S/c1-9-5-7-11(8-6-9)19-13-10(2)16-14-12(13)17-15(3,4)18-14/h5-8,10,12-14H,1-4H3/t10-,12-,13-,14-/m1/s1
InChIKeyYPKRXWIBXUETGY-FMKGYKFTSA-N
MW280.39 g/mol
LogP3.35
Rot. Bonds2

About (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 132530476) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID132530476
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1ccc(S[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C)cc1
InChIInChI=1S/C15H20O3S/c1-9-5-7-11(8-6-9)19-13-10(2)16-14-12(13)17-15(3,4)18-14/h5-8,10,12-14H,1-4H3/t10-,12-,13-,14-/m1/s1
InChIKeyYPKRXWIBXUETGY-FMKGYKFTSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030
[(2R,3S,4S,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-hydroxy-2-methyl-5-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 102424977
3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazolidine
CID 138059061
(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 25270676
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
2-[2-[[(3aR,5R,6aS)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propan-2-yloxy]ethyl 4-methylbenzenesulfonate
CID 122597583
4-methyl-N-[(E)-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]benzenesulfonamide
CID 10906038
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 132530476) is (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is Cc1ccc(S[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C)cc1.
What is the InChIKey of (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is YPKRXWIBXUETGY-FMKGYKFTSA-N. The full InChI is InChI=1S/C15H20O3S/c1-9-5-7-11(8-6-9)19-13-10(2)16-14-12(13)17-15(3,4)18-14/h5-8,10,12-14H,1-4H3/t10-,12-,13-,14-/m1/s1.
What are the key properties of (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 280.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 132530476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).