(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C16H19NO4 — CID 10334352

IUPAC(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESC[C@]1(OCc2ccccc2)OC(=O)[C@@H]2[C@H]3CCCN3O[C@@H]21
InChIInChI=1S/C16H19NO4/c1-16(19-10-11-6-3-2-4-7-11)14-13(15(18)20-16)12-8-5-9-17(12)21-14/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13-,14+,16+/m1/s1
InChIKeyHUFIDZYCGAUUIQ-NYTXWWLZSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds3

About (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 10334352) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID10334352
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESC[C@]1(OCc2ccccc2)OC(=O)[C@@H]2[C@H]3CCCN3O[C@@H]21
InChIInChI=1S/C16H19NO4/c1-16(19-10-11-6-3-2-4-7-11)14-13(15(18)20-16)12-8-5-9-17(12)21-14/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13-,14+,16+/m1/s1
InChIKeyHUFIDZYCGAUUIQ-NYTXWWLZSA-N
XLogP1.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
methyl (2S,3S,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10525786
methyl (2S,3S,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10597837
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532
methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10787885

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 10334352) is (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is C[C@]1(OCc2ccccc2)OC(=O)[C@@H]2[C@H]3CCCN3O[C@@H]21.
What is the InChIKey of (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is HUFIDZYCGAUUIQ-NYTXWWLZSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(19-10-11-6-3-2-4-7-11)14-13(15(18)20-16)12-8-5-9-17(12)21-14/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13-,14+,16+/m1/s1.
What are the key properties of (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 289.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 10334352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).