7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C17H21NO4S2 — CID 14540988

IUPAC7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2
InChIInChI=1S/C17H21NO4S2/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyGSSGWFAVVMOIBA-AWEZNQCLSA-N
MW367.49 g/mol
LogP3.14
Rot. Bonds4

About 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 14540988) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID14540988
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2
InChIInChI=1S/C17H21NO4S2/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyGSSGWFAVVMOIBA-AWEZNQCLSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 14540988) is 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate is CCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2.
What is the InChIKey of 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is GSSGWFAVVMOIBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-2-21-15(19)14-10-17(23-8-9-24-17)12-18(14)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-ethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 14540988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).