2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C23H31NO8 — CID 68940512

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H21NO.C6H10O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h3-12,17H,13-14H2,1-2H3;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1
InChIKeyFSEPSRCWQMDATL-HVPGLEETSA-N
MW449.50 g/mol
LogP0.23
Rot. Bonds7

About 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 68940512) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
PubChem CID68940512
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H21NO.C6H10O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h3-12,17H,13-14H2,1-2H3;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1
InChIKeyFSEPSRCWQMDATL-HVPGLEETSA-N
XLogP0.23
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 68940512) is 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is FSEPSRCWQMDATL-HVPGLEETSA-N. The full InChI is InChI=1S/C17H21NO.C6H10O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h3-12,17H,13-14H2,1-2H3;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1.
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 68940512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).