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

C21H27NO5 — CID 59990868

IUPACmethyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-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@]12O
InChIInChI=1S/C21H27NO5/c1-12-7-8-13-5-3-4-6-14(13)17(12)18(23)15-11-21(26)16(20(25)27-2)9-10-22(21)19(15)24/h7-8,11-14,16-17,26H,3-6,9-10H2,1-2H3/t12-,13+,14-,16-,17?,21-/m0/s1
InChIKeyNTHJYPNNEVKRHS-CBMNYSDWSA-N
MW373.45 g/mol
LogP1.83
Rot. Bonds3

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

methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 59990868) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID59990868
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-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@]12O
InChIInChI=1S/C21H27NO5/c1-12-7-8-13-5-3-4-6-14(13)17(12)18(23)15-11-21(26)16(20(25)27-2)9-10-22(21)19(15)24/h7-8,11-14,16-17,26H,3-6,9-10H2,1-2H3/t12-,13+,14-,16-,17?,21-/m0/s1
InChIKeyNTHJYPNNEVKRHS-CBMNYSDWSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.83
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,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-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,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 59990868) is methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-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@]12O.
What is the InChIKey of methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is NTHJYPNNEVKRHS-CBMNYSDWSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12-7-8-13-5-3-4-6-14(13)17(12)18(23)15-11-21(26)16(20(25)27-2)9-10-22(21)19(15)24/h7-8,11-14,16-17,26H,3-6,9-10H2,1-2H3/t12-,13+,14-,16-,17?,21-/m0/s1.
What are the key properties of methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 59990868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).