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]

C44H42O5 — CID 67968893

IUPAC8-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]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(OC)cc5c3O2)OCC6)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C44H42O5/c1-45-30-17-13-28(14-18-30)44(29-15-19-31(46-2)20-16-29)25-21-34-40-39(32-11-7-8-12-36(32)43(40)23-9-5-4-6-10-24-43)38-33-22-26-48-42(33)37(47-3)27-35(38)41(34)49-44/h7-8,11-21,25,27H,4-6,9-10,22-24,26H2,1-3H3
InChIKeyAMTIKIDFABFHPW-UHFFFAOYSA-N
MW650.82 g/mol
LogP10.16
Rot. Bonds5

About 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]

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] (PubChem CID 67968893) has the molecular formula C44H42O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name8-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]
PubChem CID67968893
Molecular FormulaC44H42O5
Molecular Weight650.82 g/mol
Exact Mass650.30
IUPAC Name8-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]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(OC)cc5c3O2)OCC6)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C44H42O5/c1-45-30-17-13-28(14-18-30)44(29-15-19-31(46-2)20-16-29)25-21-34-40-39(32-11-7-8-12-36(32)43(40)23-9-5-4-6-10-24-43)38-33-22-26-48-42(33)37(47-3)27-35(38)41(34)49-44/h7-8,11-21,25,27H,4-6,9-10,22-24,26H2,1-3H3
InChIKeyAMTIKIDFABFHPW-UHFFFAOYSA-N
XLogP10.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(OC)cc5c3O2)OCC6)-c2ccccc2C42CCCCCCC2)cc1.
What is the InChIKey of 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]?
The InChIKey is AMTIKIDFABFHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O5/c1-45-30-17-13-28(14-18-30)44(29-15-19-31(46-2)20-16-29)25-21-34-40-39(32-11-7-8-12-36(32)43(40)23-9-5-4-6-10-24-43)38-33-22-26-48-42(33)37(47-3)27-35(38)41(34)49-44/h7-8,11-21,25,27H,4-6,9-10,22-24,26H2,1-3H3.
What are the key properties of 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]?
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] has a molecular weight of 650.82 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 67968893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).