methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate

C25H31NO6 — CID 71567833

IUPACmethyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate
SMILESCOC(=O)[C@@]1(CCCC2OCCO2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C25H31NO6/c1-29-24(28)25(13-7-12-21-30-14-15-31-21)19-11-6-5-10-18(19)22-26(23(25)27)20(16-32-22)17-8-3-2-4-9-17/h2-6,8-9,18-22H,7,10-16H2,1H3/t18-,19+,20-,22+,25+/m0/s1
InChIKeyNVSKZTVHEOVJDX-WVWXBDJASA-N
MW441.52 g/mol
LogP3.21
Rot. Bonds6

About methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate

methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate (PubChem CID 71567833) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate
PubChem CID71567833
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namemethyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate
SMILESCOC(=O)[C@@]1(CCCC2OCCO2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C25H31NO6/c1-29-24(28)25(13-7-12-21-30-14-15-31-21)19-11-6-5-10-18(19)22-26(23(25)27)20(16-32-22)17-8-3-2-4-9-17/h2-6,8-9,18-22H,7,10-16H2,1H3/t18-,19+,20-,22+,25+/m0/s1
InChIKeyNVSKZTVHEOVJDX-WVWXBDJASA-N
XLogP3.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate with MolForge

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Related Compounds

methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 102419285
(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane
CID 10916075
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97054134
(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
CID 101106079
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122455577
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
CID 102419291
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate?
The IUPAC name of methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate (CID 71567833) is methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate?
The canonical SMILES for methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate is COC(=O)[C@@]1(CCCC2OCCO2)C(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]2CC=CC[C@H]21.
What is the InChIKey of methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate?
The InChIKey is NVSKZTVHEOVJDX-WVWXBDJASA-N. The full InChI is InChI=1S/C25H31NO6/c1-29-24(28)25(13-7-12-21-30-14-15-31-21)19-11-6-5-10-18(19)22-26(23(25)27)20(16-32-22)17-8-3-2-4-9-17/h2-6,8-9,18-22H,7,10-16H2,1H3/t18-,19+,20-,22+,25+/m0/s1.
What are the key properties of methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate?
methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate is sourced from PubChem (CID 71567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).