10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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

C44H38O4 — CID 158922454

IUPAC10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(C)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C44H38O4/c1-27-24-36-37(26-39(27)47-6)42-35(41-40(36)34-21-12-29(25-38(34)43(41,2)3)28-10-8-7-9-11-28)22-23-44(48-42,30-13-17-32(45-4)18-14-30)31-15-19-33(46-5)20-16-31/h7-26H,1-6H3
InChIKeyJHZVDLBJDMBBGK-UHFFFAOYSA-N
MW630.78 g/mol
LogP10.50
Rot. Bonds6

About 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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

10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 (PubChem CID 158922454) has the molecular formula C44H38O4 and a molecular weight of 630.78 g/mol. Its IUPAC name is 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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.

Molecular Properties

Compound Name10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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
PubChem CID158922454
Molecular FormulaC44H38O4
Molecular Weight630.78 g/mol
Exact Mass630.28
IUPAC Name10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(C)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C44H38O4/c1-27-24-36-37(26-39(27)47-6)42-35(41-40(36)34-21-12-29(25-38(34)43(41,2)3)28-10-8-7-9-11-28)22-23-44(48-42,30-13-17-32(45-4)18-14-30)31-15-19-33(46-5)20-16-31/h7-26H,1-6H3
InChIKeyJHZVDLBJDMBBGK-UHFFFAOYSA-N
XLogP10.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 with MolForge

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Related Compounds

2-[4-[10,11-dimethoxy-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]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169290879
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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 168851603
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
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-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]phenyl]morpholine
CID 168851819
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 59720333
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
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
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
18,21,21-trimethyl-5-phenyl-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
CID 170015510
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
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
2-[5-(4-fluorophenyl)-10,11-dimethoxy-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]-4,6-diphenylpyrimidine
CID 169290833

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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?
The IUPAC name of 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 158922454) is 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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.
What is the SMILES notation for 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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?
The canonical SMILES for 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(C)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1.
What is the InChIKey of 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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?
The InChIKey is JHZVDLBJDMBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O4/c1-27-24-36-37(26-39(27)47-6)42-35(41-40(36)34-21-12-29(25-38(34)43(41,2)3)28-10-8-7-9-11-28)22-23-44(48-42,30-13-17-32(45-4)18-14-30)31-15-19-33(46-5)20-16-31/h7-26H,1-6H3.
What are the key properties of 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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?
10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 has a molecular weight of 630.78 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-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 is sourced from PubChem (CID 158922454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).