1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone

C12H18NO4PS — CID 71148886

IUPAC1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)CP=O)[C@@H]3C2
InChIInChI=1S/C12H18NO4PS/c1-11(2)8-3-4-12(11)7-19(16,17)13(9(12)5-8)10(14)6-18-15/h8-9H,3-7H2,1-2H3/t8?,9-,12-/m1/s1
InChIKeyRMOOVPMFWXICLT-LHYZIERNSA-N
MW303.32 g/mol
LogP1.64
Rot. Bonds2

About 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone

1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone (PubChem CID 71148886) has the molecular formula C12H18NO4PS and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone.

Molecular Properties

Compound Name1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
PubChem CID71148886
Molecular FormulaC12H18NO4PS
Molecular Weight303.32 g/mol
Exact Mass303.07
IUPAC Name1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)CP=O)[C@@H]3C2
InChIInChI=1S/C12H18NO4PS/c1-11(2)8-3-4-12(11)7-19(16,17)13(9(12)5-8)10(14)6-18-15/h8-9H,3-7H2,1-2H3/t8?,9-,12-/m1/s1
InChIKeyRMOOVPMFWXICLT-LHYZIERNSA-N
XLogP1.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone?
The IUPAC name of 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone (CID 71148886) is 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone.
What is the SMILES notation for 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone?
The canonical SMILES for 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone is CC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)CP=O)[C@@H]3C2.
What is the InChIKey of 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone?
The InChIKey is RMOOVPMFWXICLT-LHYZIERNSA-N. The full InChI is InChI=1S/C12H18NO4PS/c1-11(2)8-3-4-12(11)7-19(16,17)13(9(12)5-8)10(14)6-18-15/h8-9H,3-7H2,1-2H3/t8?,9-,12-/m1/s1.
What are the key properties of 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone?
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone has a molecular weight of 303.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone is sourced from PubChem (CID 71148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).