5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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

C41H40O6 — CID 170335412

IUPAC5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(OC)cc(C2(c3cc(OC)c(OC)c(OC)c3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccc(C)cc2C4(C)C)c1
InChIInChI=1S/C41H40O6/c1-23-10-12-29-32(16-23)38-31(37-36(29)30-13-11-24(2)17-33(30)40(37,3)4)14-15-41(47-38,25-18-27(42-5)22-28(19-25)43-6)26-20-34(44-7)39(46-9)35(21-26)45-8/h10-22H,1-9H3
InChIKeyPWTYDTJNGIUNSB-UHFFFAOYSA-N
MW628.76 g/mol
LogP9.16
Rot. Bonds7

About 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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

5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 170335412) has the molecular formula C41H40O6 and a molecular weight of 628.76 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 Name5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 CID170335412
Molecular FormulaC41H40O6
Molecular Weight628.76 g/mol
Exact Mass628.28
IUPAC Name5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(OC)cc(C2(c3cc(OC)c(OC)c(OC)c3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccc(C)cc2C4(C)C)c1
InChIInChI=1S/C41H40O6/c1-23-10-12-29-32(16-23)38-31(37-36(29)30-13-11-24(2)17-33(30)40(37,3)4)14-15-41(47-38,25-18-27(42-5)22-28(19-25)43-6)26-20-34(44-7)39(46-9)35(21-26)45-8/h10-22H,1-9H3
InChIKeyPWTYDTJNGIUNSB-UHFFFAOYSA-N
XLogP9.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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

5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-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 171403298
[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-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]phenyl]phosphane
CID 170335436
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)-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
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-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 170328692
5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-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 170015504
21-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5,5-bis(4-methoxyphenyl)-10,18,21-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-nonaene
CID 71045920
4-[4-[10-methoxy-5-(4-methoxyphenyl)-18,21,21-trimethyl-11-morpholin-4-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-nonaen-5-yl]phenyl]morpholine
CID 170015708
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 170335412) is 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 COc1cc(OC)cc(C2(c3cc(OC)c(OC)c(OC)c3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccc(C)cc2C4(C)C)c1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 PWTYDTJNGIUNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O6/c1-23-10-12-29-32(16-23)38-31(37-36(29)30-13-11-24(2)17-33(30)40(37,3)4)14-15-41(47-38,25-18-27(42-5)22-28(19-25)43-6)26-20-34(44-7)39(46-9)35(21-26)45-8/h10-22H,1-9H3.
What are the key properties of 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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?
5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 628.76 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 170335412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).