(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate

C28H32O6S — CID 155543310

IUPAC(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C28H32O6S/c1-20-8-14-24(15-9-20)35(29,30)34-23-7-5-4-6-21-11-16-25(31-2)27(18-21)33-28-19-22(10-13-23)12-17-26(28)32-3/h8-9,11-12,14-19,23H,4-7,10,13H2,1-3H3
InChIKeyAFJJXPYZAWNHCJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.24
Rot. Bonds5

About (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate

(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate (PubChem CID 155543310) has the molecular formula C28H32O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate
PubChem CID155543310
Molecular FormulaC28H32O6S
Molecular Weight496.63 g/mol
Exact Mass496.19
IUPAC Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C28H32O6S/c1-20-8-14-24(15-9-20)35(29,30)34-23-7-5-4-6-21-11-16-25(31-2)27(18-21)33-28-19-22(10-13-23)12-17-26(28)32-3/h8-9,11-12,14-19,23H,4-7,10,13H2,1-3H3
InChIKeyAFJJXPYZAWNHCJ-UHFFFAOYSA-N
XLogP6.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

6-[4,5-Difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 10597216
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4,5-difluorophenyl]benzenesulfonamide
CID 10787338
Naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
6-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 44394152
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394156
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
4-[2-(3,4-Dimethoxyphenyl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394286
3-(3-Ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile
CID 70691484
[4-[3-[3,4-Bis(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]-2-methylphenyl] 4-methylbenzenesulfonate
CID 145953261
7-[(3,5-Difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 10201991

Frequently Asked Questions

What is the IUPAC name of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate (CID 155543310) is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate is COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(C)cc1)CCCC2.
What is the InChIKey of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate?
The InChIKey is AFJJXPYZAWNHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O6S/c1-20-8-14-24(15-9-20)35(29,30)34-23-7-5-4-6-21-11-16-25(31-2)27(18-21)33-28-19-22(10-13-23)12-17-26(28)32-3/h8-9,11-12,14-19,23H,4-7,10,13H2,1-3H3.
What are the key properties of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate?
(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate has a molecular weight of 496.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 155543310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).