tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C22H41NO5S — CID 71116033

IUPACtert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCCCCCCCSCC1C2OC(C)(C)OC2C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO5S/c1-7-8-9-10-11-12-13-14-29-15-16-17-18(27-22(5,6)26-17)19(24)23(16)20(25)28-21(2,3)4/h16-19,24H,7-15H2,1-6H3
InChIKeySHLALNBWAWFLJM-UHFFFAOYSA-N
MW431.64 g/mol
LogP4.93
Rot. Bonds10

About tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 71116033) has the molecular formula C22H41NO5S and a molecular weight of 431.64 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID71116033
Molecular FormulaC22H41NO5S
Molecular Weight431.64 g/mol
Exact Mass431.27
IUPAC Nametert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCCCCCCCSCC1C2OC(C)(C)OC2C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO5S/c1-7-8-9-10-11-12-13-14-29-15-16-17-18(27-22(5,6)26-17)19(24)23(16)20(25)28-21(2,3)4/h16-19,24H,7-15H2,1-6H3
InChIKeySHLALNBWAWFLJM-UHFFFAOYSA-N
XLogP4.93
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aR,4S,6S,6aS)-6-(cyanomethyl)-2,2-dimethyl-4-(propylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11222475
tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044366
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11487580
tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934619
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 71116033) is tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCCCCCCCCSCC1C2OC(C)(C)OC2C(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is SHLALNBWAWFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5S/c1-7-8-9-10-11-12-13-14-29-15-16-17-18(27-22(5,6)26-17)19(24)23(16)20(25)28-21(2,3)4/h16-19,24H,7-15H2,1-6H3.
What are the key properties of tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 431.64 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 71116033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).