methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

C28H39NO6 — CID 11443125

IUPACmethyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C2(CCOCc3ccccc3)O[C@H]3CCCC34CCC[C@H]4O2)ON2CCCC[C@@H]12
InChIInChI=1S/C28H39NO6/c1-31-26(30)24-21-11-5-6-17-29(21)35-25(24)28(16-18-32-19-20-9-3-2-4-10-20)33-22-12-7-14-27(22)15-8-13-23(27)34-28/h2-4,9-10,21-25H,5-8,11-19H2,1H3/t21-,22-,23+,24+,25+,27?,28?/m0/s1
InChIKeyMKNIQZJQMFOVNW-AQQOCKDBSA-N
MW485.62 g/mol
LogP4.39
Rot. Bonds7

About methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 11443125) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID11443125
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Namemethyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C2(CCOCc3ccccc3)O[C@H]3CCCC34CCC[C@H]4O2)ON2CCCC[C@@H]12
InChIInChI=1S/C28H39NO6/c1-31-26(30)24-21-11-5-6-17-29(21)35-25(24)28(16-18-32-19-20-9-3-2-4-10-20)33-22-12-7-14-27(22)15-8-13-23(27)34-28/h2-4,9-10,21-25H,5-8,11-19H2,1H3/t21-,22-,23+,24+,25+,27?,28?/m0/s1
InChIKeyMKNIQZJQMFOVNW-AQQOCKDBSA-N
XLogP4.39
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate with MolForge

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Related Compounds

(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 11177207
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
2,2-dimethyl-6-(3-methyl-1-phenylmethoxybutan-2-yl)-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 5252362
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
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10807719
methyl (2R,3R,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 10812402
methyl (2R,3R,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 10831642
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10970085

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 11443125) is methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is COC(=O)[C@H]1[C@H](C2(CCOCc3ccccc3)O[C@H]3CCCC34CCC[C@H]4O2)ON2CCCC[C@@H]12.
What is the InChIKey of methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is MKNIQZJQMFOVNW-AQQOCKDBSA-N. The full InChI is InChI=1S/C28H39NO6/c1-31-26(30)24-21-11-5-6-17-29(21)35-25(24)28(16-18-32-19-20-9-3-2-4-10-20)33-22-12-7-14-27(22)15-8-13-23(27)34-28/h2-4,9-10,21-25H,5-8,11-19H2,1H3/t21-,22-,23+,24+,25+,27?,28?/m0/s1.
What are the key properties of methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 485.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 11443125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).