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

C14H18O5S — CID 101180794

IUPAC(3aR,4S,6aR)-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-/m1/s1
InChIKeyJCXNCNAFNHBJCA-JHJVBQTASA-N
MW298.36 g/mol
LogP1.38
Rot. Bonds3

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

(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 101180794) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID101180794
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(3aR,4S,6aR)-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-/m1/s1
InChIKeyJCXNCNAFNHBJCA-JHJVBQTASA-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

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Related Compounds

(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10948244
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
2,2-dimethyl-4-(2-methylpropyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 90830848
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
N-[(3aS,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 102396158
4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89314014
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 155706303
[(6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;ethane;ethanol;methane
CID 143329175
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 101180794) is (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4S,6aR)-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 (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is JCXNCNAFNHBJCA-JHJVBQTASA-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-/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4S,6aR)-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 (3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 101180794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).