7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

C18H23NO6 — CID 58313092

IUPAC7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C18H23NO6/c1-12-13(2)25-18(24-12)9-15(16(20)22-3)19(11-18)17(21)23-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyACHKEMPGXCQMJC-YDHLFZDLSA-N
MW349.38 g/mol
LogP2.09
Rot. Bonds3

About 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 58313092) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID58313092
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C18H23NO6/c1-12-13(2)25-18(24-12)9-15(16(20)22-3)19(11-18)17(21)23-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyACHKEMPGXCQMJC-YDHLFZDLSA-N
XLogP2.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.09
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-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate (CID 58313092) is 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)O[C@@H](C)[C@H](C)O2.
What is the InChIKey of 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is ACHKEMPGXCQMJC-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12-13(2)25-18(24-12)9-15(16(20)22-3)19(11-18)17(21)23-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.09, 3 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-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 58313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).