13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol

C45H44O5 — CID 67968869

IUPAC13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(O)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H44O5/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23,46H,20,22,24-26H2,1-6H3
InChIKeyNVQLYIKWLLIFHF-UHFFFAOYSA-N
MW664.84 g/mol
LogP10.35
Rot. Bonds4

About 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol

13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol (PubChem CID 67968869) has the molecular formula C45H44O5 and a molecular weight of 664.84 g/mol. Its IUPAC name is 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol.

Molecular Properties

Compound Name13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol
PubChem CID67968869
Molecular FormulaC45H44O5
Molecular Weight664.84 g/mol
Exact Mass664.32
IUPAC Name13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(O)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H44O5/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23,46H,20,22,24-26H2,1-6H3
InChIKeyNVQLYIKWLLIFHF-UHFFFAOYSA-N
XLogP10.35
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol with MolForge

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Related Compounds

13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine
CID 67968870
5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]
CID 67968887
8-methoxy-13,13-bis(4-methoxyphenyl)spiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,1'-cyclooctane]
CID 67968893
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]
CID 67977188
20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[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-9,3'-cyclohexane]
CID 89115133
21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15,20-dioxa-22-azahexacyclo[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-9,3'-cyclohexane]
CID 70935681
1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 69097288
diethyl-[10-methoxy-5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]phosphane
CID 163418904
1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[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-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine
CID 70806246
4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
CID 59480281

Frequently Asked Questions

What is the IUPAC name of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol?
The IUPAC name of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol (CID 67968869) is 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol.
What is the SMILES notation for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol?
The canonical SMILES for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(O)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol?
The InChIKey is NVQLYIKWLLIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O5/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23,46H,20,22,24-26H2,1-6H3.
What are the key properties of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol?
13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol has a molecular weight of 664.84 g/mol, XLogP of 10.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol is sourced from PubChem (CID 67968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).