(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate

C18H26O4SSe — CID 139266196

IUPAC(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Se]2(C)CC34CCC(CC3O2)C4(C)C)cc1
InChIInChI=1S/C18H26O4SSe/c1-13-5-7-15(8-6-13)23(19,20)22-24(4)12-18-10-9-14(17(18,2)3)11-16(18)21-24/h5-8,14,16H,9-12H2,1-4H3
InChIKeyZHMQXVLZSFGSCW-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.00
Rot. Bonds3

About (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate

(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate (PubChem CID 139266196) has the molecular formula C18H26O4SSe and a molecular weight of 417.43 g/mol. Its IUPAC name is (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
PubChem CID139266196
Molecular FormulaC18H26O4SSe
Molecular Weight417.43 g/mol
Exact Mass418.07
IUPAC Name(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Se]2(C)CC34CCC(CC3O2)C4(C)C)cc1
InChIInChI=1S/C18H26O4SSe/c1-13-5-7-15(8-6-13)23(19,20)22-24(4)12-18-10-9-14(17(18,2)3)11-16(18)21-24/h5-8,14,16H,9-12H2,1-4H3
InChIKeyZHMQXVLZSFGSCW-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
CID 11544583
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
(4-methylphenyl)sulfonyl sulfate
CID 23103740
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 13213887
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710

Frequently Asked Questions

What is the IUPAC name of (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate (CID 139266196) is (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Se]2(C)CC34CCC(CC3O2)C4(C)C)cc1.
What is the InChIKey of (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is ZHMQXVLZSFGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4SSe/c1-13-5-7-15(8-6-13)23(19,20)22-24(4)12-18-10-9-14(17(18,2)3)11-16(18)21-24/h5-8,14,16H,9-12H2,1-4H3.
What are the key properties of (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 417.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 139266196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).