1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate

C52H54O6S — CID 164811300

About 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate

1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 164811300) has the molecular formula C52H54O6S and a molecular weight of 807.06 g/mol. Its IUPAC name is 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate
• PubChem CID: 164811300
• Molecular Formula: C52H54O6S
• Molecular Weight: 807.06 g/mol
• Exact Mass: 806.36
• IUPAC Name: 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)COc1ccc(C2(c3ccc(OCCC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C)(C)O6)-c2ccccc2C42CCCCCCC2)cc1
• InChI: InChI=1S/C52H54O6S/c1-7-29-54-37-21-17-35(18-22-37)52(36-19-23-38(24-20-36)55-32-34(4)56-49(53)33(2)3)28-25-40-47-46(39-15-11-12-16-43(39)51(47)26-13-9-8-10-14-27-51)41-30-44-45(59-50(5,6)57-44)31-42(41)48(40)58-52/h11-12,15-25,28,30-31,34H,2,7-10,13-14,26-27,29,32H2,1,3-6H3
• InChIKey: CTTZEHDMWVFYSH-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.06
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate (CID 164811300) is 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COc1ccc(C2(c3ccc(OCCC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C)(C)O6)-c2ccccc2C42CCCCCCC2)cc1.

What is the InChIKey of 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The InChIKey is CTTZEHDMWVFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O6S/c1-7-29-54-37-21-17-35(18-22-37)52(36-19-23-38(24-20-36)55-32-34(4)56-49(53)33(2)3)28-25-40-47-46(39-15-11-12-16-43(39)51(47)26-13-9-8-10-14-27-51)41-30-44-45(59-50(5,6)57-44)31-42(41)48(40)58-52/h11-12,15-25,28,30-31,34H,2,7-10,13-14,26-27,29,32H2,1,3-6H3.

What are the key properties of 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 807.06 g/mol, XLogP of 13.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[21,21-dimethyl-14-(4-propoxyphenyl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 164811300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).