ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate

C25H27NO6S — CID 118241981

IUPACethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)C(C)OC1(CC1)CN3S(C)(=O)=O
InChIInChI=1S/C25H27NO6S/c1-5-30-24(27)22-19-12-18-16(3)32-25(10-11-25)14-26(33(4,28)29)20(18)13-21(19)31-23(22)17-8-6-15(2)7-9-17/h6-9,12-13,16H,5,10-11,14H2,1-4H3
InChIKeyWLAKDPQNVAUVOQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.97
Rot. Bonds4

About ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate

ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate (PubChem CID 118241981) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
PubChem CID118241981
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Nameethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)C(C)OC1(CC1)CN3S(C)(=O)=O
InChIInChI=1S/C25H27NO6S/c1-5-30-24(27)22-19-12-18-16(3)32-25(10-11-25)14-26(33(4,28)29)20(18)13-21(19)31-23(22)17-8-6-15(2)7-9-17/h6-9,12-13,16H,5,10-11,14H2,1-4H3
InChIKeyWLAKDPQNVAUVOQ-UHFFFAOYSA-N
XLogP4.97
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The IUPAC name of ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate (CID 118241981) is ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)C(C)OC1(CC1)CN3S(C)(=O)=O.
What is the InChIKey of ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
The InChIKey is WLAKDPQNVAUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-5-30-24(27)22-19-12-18-16(3)32-25(10-11-25)14-26(33(4,28)29)20(18)13-21(19)31-23(22)17-8-6-15(2)7-9-17/h6-9,12-13,16H,5,10-11,14H2,1-4H3.
What are the key properties of ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate?
ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate is sourced from PubChem (CID 118241981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).