tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate

C49H58O8Si — CID 174089127

IUPACtritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
SMILESCOc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(O)cc2C4(C)C)cc1
InChIInChI=1S/C49H58O8Si/c1-45(2,3)55-58(56-46(4,5)6,57-47(7,8)9)53-30-29-52-36-24-19-33(20-25-36)49(32-17-22-35(51-12)23-18-32)28-27-40-43-42(37-15-13-14-16-38(37)44(40)54-49)39-26-21-34(50)31-41(39)48(43,10)11/h13-28,31,50H,29-30H2,1-12H3
InChIKeyOCLZTUYJIWOBFB-UHFFFAOYSA-N
MW803.08 g/mol
LogP11.49
Rot. Bonds11

About tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate

tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate (PubChem CID 174089127) has the molecular formula C49H58O8Si and a molecular weight of 803.08 g/mol. Its IUPAC name is tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate.

Molecular Properties

Compound Nametritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
PubChem CID174089127
Molecular FormulaC49H58O8Si
Molecular Weight803.08 g/mol
Exact Mass802.39
IUPAC Nametritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
SMILESCOc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(O)cc2C4(C)C)cc1
InChIInChI=1S/C49H58O8Si/c1-45(2,3)55-58(56-46(4,5)6,57-47(7,8)9)53-30-29-52-36-24-19-33(20-25-36)49(32-17-22-35(51-12)23-18-32)28-27-40-43-42(37-15-13-14-16-38(37)44(40)54-49)39-26-21-34(50)31-41(39)48(43,10)11/h13-28,31,50H,29-30H2,1-12H3
InChIKeyOCLZTUYJIWOBFB-UHFFFAOYSA-N
XLogP11.49
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
CID 168851862
tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
CID 168851685
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015424
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015401
5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
CID 169307100
5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851688
18-methoxy-10,10-bis(4-methoxyphenyl)-21,21-dimethyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),11,15(20),16,18-nonaene
CID 12994769
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900
11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 142468694
5-(9,9-dimethylfluoren-2-yl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 168851865

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The IUPAC name of tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate (CID 174089127) is tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate.
What is the SMILES notation for tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The canonical SMILES for tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate is COc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(O)cc2C4(C)C)cc1.
What is the InChIKey of tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The InChIKey is OCLZTUYJIWOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58O8Si/c1-45(2,3)55-58(56-46(4,5)6,57-47(7,8)9)53-30-29-52-36-24-19-33(20-25-36)49(32-17-22-35(51-12)23-18-32)28-27-40-43-42(37-15-13-14-16-38(37)44(40)54-49)39-26-21-34(50)31-41(39)48(43,10)11/h13-28,31,50H,29-30H2,1-12H3.
What are the key properties of tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate has a molecular weight of 803.08 g/mol, XLogP of 11.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 2-[4-[18-hydroxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate is sourced from PubChem (CID 174089127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).