ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate

C18H31NO7S — CID 15630939

IUPACethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
SMILESCCCN1CC(C(=O)OCC)C(OS(C)(=O)=O)C2CC3(CCC21)OCCO3
InChIInChI=1S/C18H31NO7S/c1-4-8-19-12-14(17(20)23-5-2)16(26-27(3,21)22)13-11-18(7-6-15(13)19)24-9-10-25-18/h13-16H,4-12H2,1-3H3
InChIKeyIOIMTDPXYZGDJV-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.15
Rot. Bonds6

About ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate

ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate (PubChem CID 15630939) has the molecular formula C18H31NO7S and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
PubChem CID15630939
Molecular FormulaC18H31NO7S
Molecular Weight405.51 g/mol
Exact Mass405.18
IUPAC Nameethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
SMILESCCCN1CC(C(=O)OCC)C(OS(C)(=O)=O)C2CC3(CCC21)OCCO3
InChIInChI=1S/C18H31NO7S/c1-4-8-19-12-14(17(20)23-5-2)16(26-27(3,21)22)13-11-18(7-6-15(13)19)24-9-10-25-18/h13-16H,4-12H2,1-3H3
InChIKeyIOIMTDPXYZGDJV-UHFFFAOYSA-N
XLogP1.15
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387
ethyl (7S,8S)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 18632328
1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone
CID 70441982
1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea
CID 90224230
3'-(methoxymethyl)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]
CID 70361014
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
CID 87832607
(3'R,4'aR)-1'-methyl-N-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxamide
CID 163936497
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
CID 90223974

Frequently Asked Questions

What is the IUPAC name of ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The IUPAC name of ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate (CID 15630939) is ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate.
What is the SMILES notation for ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The canonical SMILES for ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate is CCCN1CC(C(=O)OCC)C(OS(C)(=O)=O)C2CC3(CCC21)OCCO3.
What is the InChIKey of ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The InChIKey is IOIMTDPXYZGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7S/c1-4-8-19-12-14(17(20)23-5-2)16(26-27(3,21)22)13-11-18(7-6-15(13)19)24-9-10-25-18/h13-16H,4-12H2,1-3H3.
What are the key properties of ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate is sourced from PubChem (CID 15630939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).