(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one

C16H19NO4 — CID 101488733

IUPAC(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
SMILESO=C1OC[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C16H19NO4/c18-16-14-13(10-20-16)21-17-8-4-7-12(15(14)17)19-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1
InChIKeyKCZGRNXSERBDLN-XQLPTFJDSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds3

About (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one

(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one (PubChem CID 101488733) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one.

Molecular Properties

Compound Name(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
PubChem CID101488733
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
SMILESO=C1OC[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C16H19NO4/c18-16-14-13(10-20-16)21-17-8-4-7-12(15(14)17)19-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1
InChIKeyKCZGRNXSERBDLN-XQLPTFJDSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
(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)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 10882567
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
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
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 (2R,3R,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10502598
methyl (2S,3S,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550419
methyl (2S,3S,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550420
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10712772

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The IUPAC name of (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one (CID 101488733) is (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one.
What is the SMILES notation for (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The canonical SMILES for (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one is O=C1OC[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12.
What is the InChIKey of (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The InChIKey is KCZGRNXSERBDLN-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H19NO4/c18-16-14-13(10-20-16)21-17-8-4-7-12(15(14)17)19-9-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one has a molecular weight of 289.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one is sourced from PubChem (CID 101488733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).