(1R,8S)-6-[(1S,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

C20H24NO5- — CID 101399341

IUPAC(1R,8S)-6-[(1S,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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)C1=C[C@]2(O)[C@H](C(=O)[O-])CCN2C1=O
InChIInChI=1S/C20H25NO5/c1-11-6-7-12-4-2-3-5-13(12)16(11)17(22)14-10-20(26)15(19(24)25)8-9-21(20)18(14)23/h6-7,10-13,15-16,26H,2-5,8-9H2,1H3,(H,24,25)/p-1/t11-,12+,13-,15-,16-,20-/m0/s1
InChIKeyBBYTXIIBHFYLLP-TWJOEMHWSA-M
MW358.41 g/mol
LogP0.41
Rot. Bonds3

About (1R,8S)-6-[(1S,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

(1R,8S)-6-[(1S,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 101399341) has the molecular formula C20H24NO5- and a molecular weight of 358.41 g/mol. Its IUPAC name is (1R,8S)-6-[(1S,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 Name(1R,8S)-6-[(1S,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 CID101399341
Molecular FormulaC20H24NO5-
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(1R,8S)-6-[(1S,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
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)C1=C[C@]2(O)[C@H](C(=O)[O-])CCN2C1=O
InChIInChI=1S/C20H25NO5/c1-11-6-7-12-4-2-3-5-13(12)16(11)17(22)14-10-20(26)15(19(24)25)8-9-21(20)18(14)23/h6-7,10-13,15-16,26H,2-5,8-9H2,1H3,(H,24,25)/p-1/t11-,12+,13-,15-,16-,20-/m0/s1
InChIKeyBBYTXIIBHFYLLP-TWJOEMHWSA-M
XLogP0.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.41
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 (1R,8S)-6-[(1S,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 (1R,8S)-6-[(1S,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 (1R,8S)-6-[(1S,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 101399341) is (1R,8S)-6-[(1S,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 (1R,8S)-6-[(1S,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 (1R,8S)-6-[(1S,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 C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)C1=C[C@]2(O)[C@H](C(=O)[O-])CCN2C1=O.
What is the InChIKey of (1R,8S)-6-[(1S,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 BBYTXIIBHFYLLP-TWJOEMHWSA-M. The full InChI is InChI=1S/C20H25NO5/c1-11-6-7-12-4-2-3-5-13(12)16(11)17(22)14-10-20(26)15(19(24)25)8-9-21(20)18(14)23/h6-7,10-13,15-16,26H,2-5,8-9H2,1H3,(H,24,25)/p-1/t11-,12+,13-,15-,16-,20-/m0/s1.
What are the key properties of (1R,8S)-6-[(1S,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?
(1R,8S)-6-[(1S,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 358.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-6-[(1S,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 101399341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).