(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C14H18O5S — CID 11449388

IUPAC(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](CS(=O)(=O)c3ccccc3)OC[C@@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-11-8-17-12(13(11)19-14)9-20(15,16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyJCXNCNAFNHBJCA-AVGNSLFASA-N
MW298.36 g/mol
LogP1.38
Rot. Bonds3

About (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 11449388) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID11449388
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](CS(=O)(=O)c3ccccc3)OC[C@@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-11-8-17-12(13(11)19-14)9-20(15,16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyJCXNCNAFNHBJCA-AVGNSLFASA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
(2S,5S)-2-(benzenesulfonylmethyl)-5-methyloxolane
CID 10868408
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 11189510
[(2R)-4-(benzenesulfonyl)-1-ethoxycarbonyloxybutan-2-yl] ethyl carbonate
CID 11337799
(1R,2R,4R,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
CID 11483326

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 11449388) is (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@@H]2[C@H](CS(=O)(=O)c3ccccc3)OC[C@@H]2O1.
What is the InChIKey of (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is JCXNCNAFNHBJCA-AVGNSLFASA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2)18-11-8-17-12(13(11)19-14)9-20(15,16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 298.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 11449388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).