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

C40H38O4 — CID 90343313

IUPAC5-(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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C40H38O4/c1-6-7-24-43-29-18-14-27(15-19-29)40(26-12-16-28(41-4)17-13-26)23-22-33-37-36(32-10-8-9-11-35(32)39(37,2)3)31-21-20-30(42-5)25-34(31)38(33)44-40/h8-23,25H,6-7,24H2,1-5H3
InChIKeyMQZRWPCHTWBIEN-UHFFFAOYSA-N
MW582.74 g/mol
LogP9.69
Rot. Bonds8

About 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

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 (PubChem CID 90343313) has the molecular formula C40H38O4 and a molecular weight of 582.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID90343313
Molecular FormulaC40H38O4
Molecular Weight582.74 g/mol
Exact Mass582.28
IUPAC Name5-(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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C40H38O4/c1-6-7-24-43-29-18-14-27(15-19-29)40(26-12-16-28(41-4)17-13-26)23-22-33-37-36(32-10-8-9-11-35(32)39(37,2)3)31-21-20-30(42-5)25-34(31)38(33)44-40/h8-23,25H,6-7,24H2,1-5H3
InChIKeyMQZRWPCHTWBIEN-UHFFFAOYSA-N
XLogP9.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is MQZRWPCHTWBIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O4/c1-6-7-24-43-29-18-14-27(15-19-29)40(26-12-16-28(41-4)17-13-26)23-22-33-37-36(32-10-8-9-11-35(32)39(37,2)3)31-21-20-30(42-5)25-34(31)38(33)44-40/h8-23,25H,6-7,24H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 582.74 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90343313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).