methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate

C17H25NO7 — CID 139037290

IUPACmethyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate
SMILESCOC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1.O
InChIInChI=1S/C17H23NO6.H2O/c1-18-13-11(15(24-18)17(21)22-2)8-12(19)14(20)16(13)23-9-10-6-4-3-5-7-10;/h3-7,11-16,19-20H,8-9H2,1-2H3;1H2/t11-,12+,13-,14-,15-,16+;/m0./s1
InChIKeySDDYOYTUHQHYST-YDTRKXOJSA-N
MW355.39 g/mol
LogP-0.72
Rot. Bonds4

About methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate

methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate (PubChem CID 139037290) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate
PubChem CID139037290
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Namemethyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate
SMILESCOC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1.O
InChIInChI=1S/C17H23NO6.H2O/c1-18-13-11(15(24-18)17(21)22-2)8-12(19)14(20)16(13)23-9-10-6-4-3-5-7-10;/h3-7,11-16,19-20H,8-9H2,1-2H3;1H2/t11-,12+,13-,14-,15-,16+;/m0./s1
InChIKeySDDYOYTUHQHYST-YDTRKXOJSA-N
XLogP-0.72
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate 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

ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate
CID 139037292
methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 15350339
methyl (2R,3S,3aR)-3-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 15350340
ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate
CID 102577457
methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate
CID 139037291

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate?
The IUPAC name of methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate (CID 139037290) is methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate.
What is the SMILES notation for methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate?
The canonical SMILES for methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate is COC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1.O.
What is the InChIKey of methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate?
The InChIKey is SDDYOYTUHQHYST-YDTRKXOJSA-N. The full InChI is InChI=1S/C17H23NO6.H2O/c1-18-13-11(15(24-18)17(21)22-2)8-12(19)14(20)16(13)23-9-10-6-4-3-5-7-10;/h3-7,11-16,19-20H,8-9H2,1-2H3;1H2/t11-,12+,13-,14-,15-,16+;/m0./s1.
What are the key properties of methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate?
methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate has a molecular weight of 355.39 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate is sourced from PubChem (CID 139037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).