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

C17H23NO6 — CID 139037291

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
SMILESCOC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1
InChIInChI=1S/C17H23NO6/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/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyPOXVJHAZIQTJNU-PLZKBRGSSA-N
MW337.37 g/mol
LogP0.10
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

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 (PubChem CID 139037291) has the molecular formula C17H23NO6 and a molecular weight of 337.37 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.

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
PubChem CID139037291
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
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
SMILESCOC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1
InChIInChI=1S/C17H23NO6/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/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyPOXVJHAZIQTJNU-PLZKBRGSSA-N
XLogP0.10
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.10
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 with MolForge

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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?
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 (CID 139037291) 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.
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?
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 is COC(=O)[C@H]1ON(C)[C@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2OCc1ccccc1.
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?
The InChIKey is POXVJHAZIQTJNU-PLZKBRGSSA-N. The full InChI is InChI=1S/C17H23NO6/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/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?
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 has a molecular weight of 337.37 g/mol, XLogP of 0.10, 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 is sourced from PubChem (CID 139037291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).