[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C23H29NO5 — CID 71530108

IUPAC[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-16-20(27-15-17-11-7-5-8-12-17)19(24(2)3)21(23(26-4)28-16)29-22(25)18-13-9-6-10-14-18/h5-14,16,19-21,23H,15H2,1-4H3/t16-,19+,20-,21-,23+/m1/s1
InChIKeyWPSJKMQUQBEXBO-YPCMALBDSA-N
MW399.49 g/mol
LogP3.12
Rot. Bonds7

About [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 71530108) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID71530108
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-16-20(27-15-17-11-7-5-8-12-17)19(24(2)3)21(23(26-4)28-16)29-22(25)18-13-9-6-10-14-18/h5-14,16,19-21,23H,15H2,1-4H3/t16-,19+,20-,21-,23+/m1/s1
InChIKeyWPSJKMQUQBEXBO-YPCMALBDSA-N
XLogP3.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 71530108) is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is WPSJKMQUQBEXBO-YPCMALBDSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16-20(27-15-17-11-7-5-8-12-17)19(24(2)3)21(23(26-4)28-16)29-22(25)18-13-9-6-10-14-18/h5-14,16,19-21,23H,15H2,1-4H3/t16-,19+,20-,21-,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 399.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 71530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).