(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid

C26H31NO5S — CID 71507241

IUPAC(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@]1(Sc2ccccc2)C[C@]2(O)[C@H](C(=O)O)CCN2C1=O
InChIInChI=1S/C26H31NO5S/c1-16-11-12-17-7-5-6-10-19(17)21(16)22(28)25(33-18-8-3-2-4-9-18)15-26(32)20(23(29)30)13-14-27(26)24(25)31/h2-4,8-9,11-12,16-17,19-21,32H,5-7,10,13-15H2,1H3,(H,29,30)/t16-,17+,19-,20-,21-,25+,26-/m0/s1
InChIKeyYNJXQFVIMUWTEB-MQVMPIFCSA-N
MW469.60 g/mol
LogP3.74
Rot. Bonds5

About (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid

(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid (PubChem CID 71507241) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid
PubChem CID71507241
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@]1(Sc2ccccc2)C[C@]2(O)[C@H](C(=O)O)CCN2C1=O
InChIInChI=1S/C26H31NO5S/c1-16-11-12-17-7-5-6-10-19(17)21(16)22(28)25(33-18-8-3-2-4-9-18)15-26(32)20(23(29)30)13-14-27(26)24(25)31/h2-4,8-9,11-12,16-17,19-21,32H,5-7,10,13-15H2,1H3,(H,29,30)/t16-,17+,19-,20-,21-,25+,26-/m0/s1
InChIKeyYNJXQFVIMUWTEB-MQVMPIFCSA-N
XLogP3.74
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid?
The IUPAC name of (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid (CID 71507241) is (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid.
What is the SMILES notation for (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid?
The canonical SMILES for (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid is C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@]1(Sc2ccccc2)C[C@]2(O)[C@H](C(=O)O)CCN2C1=O.
What is the InChIKey of (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid?
The InChIKey is YNJXQFVIMUWTEB-MQVMPIFCSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-16-11-12-17-7-5-6-10-19(17)21(16)22(28)25(33-18-8-3-2-4-9-18)15-26(32)20(23(29)30)13-14-27(26)24(25)31/h2-4,8-9,11-12,16-17,19-21,32H,5-7,10,13-15H2,1H3,(H,29,30)/t16-,17+,19-,20-,21-,25+,26-/m0/s1.
What are the key properties of (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid?
(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid has a molecular weight of 469.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid is sourced from PubChem (CID 71507241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).