(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide

C23H31NO6S — CID 10503690

IUPAC(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide
SMILESCOC(/C=C1\C[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H]3CC[C@]2(C[S@]1=O)C3(C)C)OC
InChIInChI=1S/C23H31NO6S/c1-22(2)16-9-10-23(22)14-31(27)18(13-21(28-3)29-4)12-19(30-20(23)11-16)15-5-7-17(8-6-15)24(25)26/h5-8,13,16,19-21H,9-12,14H2,1-4H3/b18-13+/t16-,19-,20-,23-,31-/m1/s1
InChIKeyYTRAITUESIHTIJ-ICEAQBDLSA-N
MW449.57 g/mol
LogP4.50
Rot. Bonds5

About (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide

(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide (PubChem CID 10503690) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide.

Molecular Properties

Compound Name(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide
PubChem CID10503690
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide
SMILESCOC(/C=C1\C[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H]3CC[C@]2(C[S@]1=O)C3(C)C)OC
InChIInChI=1S/C23H31NO6S/c1-22(2)16-9-10-23(22)14-31(27)18(13-21(28-3)29-4)12-19(30-20(23)11-16)15-5-7-17(8-6-15)24(25)26/h5-8,13,16,19-21H,9-12,14H2,1-4H3/b18-13+/t16-,19-,20-,23-,31-/m1/s1
InChIKeyYTRAITUESIHTIJ-ICEAQBDLSA-N
XLogP4.50
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide?
The IUPAC name of (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide (CID 10503690) is (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide.
What is the SMILES notation for (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide?
The canonical SMILES for (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide is COC(/C=C1\C[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H]3CC[C@]2(C[S@]1=O)C3(C)C)OC.
What is the InChIKey of (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide?
The InChIKey is YTRAITUESIHTIJ-ICEAQBDLSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-22(2)16-9-10-23(22)14-31(27)18(13-21(28-3)29-4)12-19(30-20(23)11-16)15-5-7-17(8-6-15)24(25)26/h5-8,13,16,19-21H,9-12,14H2,1-4H3/b18-13+/t16-,19-,20-,23-,31-/m1/s1.
What are the key properties of (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide?
(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide has a molecular weight of 449.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide is sourced from PubChem (CID 10503690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).