methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate

C23H28O5S — CID 118630012

IUPACmethyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
SMILESCCS(=O)(=O)CCCOc1cc(C)c2c(c1)CCCc1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C23H28O5S/c1-4-29(25,26)12-6-11-28-20-13-16(2)22-18(14-20)8-5-7-17-9-10-19(15-21(17)22)23(24)27-3/h9-10,13-15H,4-8,11-12H2,1-3H3
InChIKeyVTEHLRBAXOBFLC-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.14
Rot. Bonds7

About methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate

methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate (PubChem CID 118630012) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
PubChem CID118630012
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Namemethyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
SMILESCCS(=O)(=O)CCCOc1cc(C)c2c(c1)CCCc1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C23H28O5S/c1-4-29(25,26)12-6-11-28-20-13-16(2)22-18(14-20)8-5-7-17-9-10-19(15-21(17)22)23(24)27-3/h9-10,13-15H,4-8,11-12H2,1-3H3
InChIKeyVTEHLRBAXOBFLC-UHFFFAOYSA-N
XLogP4.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate with MolForge

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Related Compounds

methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118619150
trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118630005
[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
CID 118619241
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
13-(3-ethylsulfonylpropoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
CID 118619510
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 4-formyl-3-[4-(methoxymethoxy)-2,6-dimethylphenyl]benzoate
CID 59342554
methyl 5-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-14-carboxylate
CID 118619072
methyl 8-(4-fluoro-2-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58406959
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86270641
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869

Frequently Asked Questions

What is the IUPAC name of methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate?
The IUPAC name of methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate (CID 118630012) is methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate.
What is the SMILES notation for methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate?
The canonical SMILES for methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate is CCS(=O)(=O)CCCOc1cc(C)c2c(c1)CCCc1ccc(C(=O)OC)cc1-2.
What is the InChIKey of methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate?
The InChIKey is VTEHLRBAXOBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5S/c1-4-29(25,26)12-6-11-28-20-13-16(2)22-18(14-20)8-5-7-17-9-10-19(15-21(17)22)23(24)27-3/h9-10,13-15H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate?
methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate is sourced from PubChem (CID 118630012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).