(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

C19H29NO4S — CID 102433186

IUPAC(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCCCCCC(C1NC[C@H]2OC(C)(C)O[C@@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO4S/c1-4-5-7-12-16(25(21,22)14-10-8-6-9-11-14)17-18-15(13-20-17)23-19(2,3)24-18/h6,8-11,15-18,20H,4-5,7,12-13H2,1-3H3/t15-,16?,17?,18-/m1/s1
InChIKeyFKHOOHFFWJIWTO-AQEOSJORSA-N
MW367.51 g/mol
LogP2.90
Rot. Bonds7

About (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 102433186) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID102433186
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCCCCCC(C1NC[C@H]2OC(C)(C)O[C@@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO4S/c1-4-5-7-12-16(25(21,22)14-10-8-6-9-11-14)17-18-15(13-20-17)23-19(2,3)24-18/h6,8-11,15-18,20H,4-5,7,12-13H2,1-3H3/t15-,16?,17?,18-/m1/s1
InChIKeyFKHOOHFFWJIWTO-AQEOSJORSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
decan-5-yl benzenesulfonate
CID 174435902
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
[(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
(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
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
2-decyloctadecyl benzenesulfonate
CID 174791490
[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride
CID 11614391
5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole
CID 10662539
CID 158715542
CID 158715542

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 102433186) is (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is CCCCCC(C1NC[C@H]2OC(C)(C)O[C@@H]12)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is FKHOOHFFWJIWTO-AQEOSJORSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-4-5-7-12-16(25(21,22)14-10-8-6-9-11-14)17-18-15(13-20-17)23-19(2,3)24-18/h6,8-11,15-18,20H,4-5,7,12-13H2,1-3H3/t15-,16?,17?,18-/m1/s1.
What are the key properties of (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 367.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 102433186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).