ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C23H31NO5S — CID 139040657

IUPACethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2CC(C)(C)[C@H]3[C@@H](CC(=O)OCC)OC[C@]132
InChIInChI=1S/C23H31NO5S/c1-6-28-20(25)11-18-21-22(4,5)12-19-23(21,14-29-18)16(3)13-24(19)30(26,27)17-9-7-15(2)8-10-17/h7-10,18-19,21H,3,6,11-14H2,1-2,4-5H3/t18-,19-,21-,23-/m1/s1
InChIKeyBHSFPVOLSILLNN-LUBSMZHTSA-N
MW433.57 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate

ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 139040657) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID139040657
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Nameethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2CC(C)(C)[C@H]3[C@@H](CC(=O)OCC)OC[C@]132
InChIInChI=1S/C23H31NO5S/c1-6-28-20(25)11-18-21-22(4,5)12-19-23(21,14-29-18)16(3)13-24(19)30(26,27)17-9-7-15(2)8-10-17/h7-10,18-19,21H,3,6,11-14H2,1-2,4-5H3/t18-,19-,21-,23-/m1/s1
InChIKeyBHSFPVOLSILLNN-LUBSMZHTSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 139040657) is ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate is C=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2CC(C)(C)[C@H]3[C@@H](CC(=O)OCC)OC[C@]132.
What is the InChIKey of ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is BHSFPVOLSILLNN-LUBSMZHTSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-6-28-20(25)11-18-21-22(4,5)12-19-23(21,14-29-18)16(3)13-24(19)30(26,27)17-9-7-15(2)8-10-17/h7-10,18-19,21H,3,6,11-14H2,1-2,4-5H3/t18-,19-,21-,23-/m1/s1.
What are the key properties of ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 433.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R,5R,8R)-6,6-dimethyl-11-methylidene-9-(4-methylphenyl)sulfonyl-3-oxa-9-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 139040657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).