(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol

C19H25NO4S — CID 25048274

IUPAC(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol
SMILESCN=[S@](=O)(C[C@]1(O)C[C@@H]2C=C[C@H]1CCC21OCCO1)c1ccccc1
InChIInChI=1S/C19H25NO4S/c1-20-25(22,17-5-3-2-4-6-17)14-18(21)13-16-8-7-15(18)9-10-19(16)23-11-12-24-19/h2-8,15-16,21H,9-14H2,1H3/t15-,16-,18+,25-/m0/s1
InChIKeyGCJYJNQKHLTMBM-APZSBWITSA-N
MW363.48 g/mol
LogP2.60
Rot. Bonds3

About (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol

(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol (PubChem CID 25048274) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol.

Molecular Properties

Compound Name(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol
PubChem CID25048274
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol
SMILESCN=[S@](=O)(C[C@]1(O)C[C@@H]2C=C[C@H]1CCC21OCCO1)c1ccccc1
InChIInChI=1S/C19H25NO4S/c1-20-25(22,17-5-3-2-4-6-17)14-18(21)13-16-8-7-15(18)9-10-19(16)23-11-12-24-19/h2-8,15-16,21H,9-14H2,1H3/t15-,16-,18+,25-/m0/s1
InChIKeyGCJYJNQKHLTMBM-APZSBWITSA-N
XLogP2.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol?
The IUPAC name of (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol (CID 25048274) is (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol.
What is the SMILES notation for (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol?
The canonical SMILES for (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol is CN=[S@](=O)(C[C@]1(O)C[C@@H]2C=C[C@H]1CCC21OCCO1)c1ccccc1.
What is the InChIKey of (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol?
The InChIKey is GCJYJNQKHLTMBM-APZSBWITSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-20-25(22,17-5-3-2-4-6-17)14-18(21)13-16-8-7-15(18)9-10-19(16)23-11-12-24-19/h2-8,15-16,21H,9-14H2,1H3/t15-,16-,18+,25-/m0/s1.
What are the key properties of (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol?
(1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol has a molecular weight of 363.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R,6'S)-6'-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.2.2]non-8-ene]-6'-ol is sourced from PubChem (CID 25048274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).