(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione

C20H25NO5 — CID 11631836

IUPAC(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O
InChIInChI=1S/C20H25NO5/c1-10-6-7-11-4-2-3-5-12(11)14(10)16(22)15-17-20(25)13(19(24)26-17)8-9-21(20)18(15)23/h6-7,10-15,17,25H,2-5,8-9H2,1H3/t10-,11+,12-,13+,14-,15+,17+,20-/m1/s1
InChIKeyVUQSZZXQGQSRJA-OEWHROEVSA-N
MW359.42 g/mol
LogP1.28
Rot. Bonds2

About (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione

(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione (PubChem CID 11631836) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione.

Molecular Properties

Compound Name(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
PubChem CID11631836
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O
InChIInChI=1S/C20H25NO5/c1-10-6-7-11-4-2-3-5-12(11)14(10)16(22)15-17-20(25)13(19(24)26-17)8-9-21(20)18(15)23/h6-7,10-15,17,25H,2-5,8-9H2,1H3/t10-,11+,12-,13+,14-,15+,17+,20-/m1/s1
InChIKeyVUQSZZXQGQSRJA-OEWHROEVSA-N
XLogP1.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The IUPAC name of (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione (CID 11631836) is (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione.
What is the SMILES notation for (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The canonical SMILES for (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione is C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O.
What is the InChIKey of (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The InChIKey is VUQSZZXQGQSRJA-OEWHROEVSA-N. The full InChI is InChI=1S/C20H25NO5/c1-10-6-7-11-4-2-3-5-12(11)14(10)16(22)15-17-20(25)13(19(24)26-17)8-9-21(20)18(15)23/h6-7,10-15,17,25H,2-5,8-9H2,1H3/t10-,11+,12-,13+,14-,15+,17+,20-/m1/s1.
What are the key properties of (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione has a molecular weight of 359.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione is sourced from PubChem (CID 11631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).