methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C22H29NO5 — CID 59990879

IUPACmethyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C(C)[C@]12O
InChIInChI=1S/C22H29NO5/c1-12-8-9-14-6-4-5-7-15(14)17(12)19(24)18-13(2)22(27)16(21(26)28-3)10-11-23(22)20(18)25/h8-9,12,14-17,27H,4-7,10-11H2,1-3H3/t12-,14+,15-,16-,17?,22-/m0/s1
InChIKeyFPBYLMUPWXFJMH-NEIAKUNASA-N
MW387.48 g/mol
LogP2.22
Rot. Bonds3

About methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 59990879) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID59990879
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namemethyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C(C)[C@]12O
InChIInChI=1S/C22H29NO5/c1-12-8-9-14-6-4-5-7-15(14)17(12)19(24)18-13(2)22(27)16(21(26)28-3)10-11-23(22)20(18)25/h8-9,12,14-17,27H,4-7,10-11H2,1-3H3/t12-,14+,15-,16-,17?,22-/m0/s1
InChIKeyFPBYLMUPWXFJMH-NEIAKUNASA-N
XLogP2.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 59990879) is methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C(C)[C@]12O.
What is the InChIKey of methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is FPBYLMUPWXFJMH-NEIAKUNASA-N. The full InChI is InChI=1S/C22H29NO5/c1-12-8-9-14-6-4-5-7-15(14)17(12)19(24)18-13(2)22(27)16(21(26)28-3)10-11-23(22)20(18)25/h8-9,12,14-17,27H,4-7,10-11H2,1-3H3/t12-,14+,15-,16-,17?,22-/m0/s1.
What are the key properties of methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8R)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-7-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 59990879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).