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

C44H46O7 — CID 71045920

IUPAC21-[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
SMILESCOCCOCCOCCOC1(C)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C44H46O7/c1-29-7-17-35-38(27-29)42-37(19-20-44(51-42,31-9-13-33(46-5)14-10-31)32-11-15-34(47-6)16-12-32)41-40(35)36-18-8-30(2)28-39(36)43(41,3)50-26-25-49-24-23-48-22-21-45-4/h7-20,27-28H,21-26H2,1-6H3
InChIKeySGQPSDHNUNLZIY-UHFFFAOYSA-N
MW686.84 g/mol
LogP8.76
Rot. Bonds14

About 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

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 (PubChem CID 71045920) has the molecular formula C44H46O7 and a molecular weight of 686.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-[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
PubChem CID71045920
Molecular FormulaC44H46O7
Molecular Weight686.84 g/mol
Exact Mass686.32
IUPAC Name21-[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
SMILESCOCCOCCOCCOC1(C)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C44H46O7/c1-29-7-17-35-38(27-29)42-37(19-20-44(51-42,31-9-13-33(46-5)14-10-31)32-11-15-34(47-6)16-12-32)41-40(35)36-18-8-30(2)28-39(36)43(41,3)50-26-25-49-24-23-48-22-21-45-4/h7-20,27-28H,21-26H2,1-6H3
InChIKeySGQPSDHNUNLZIY-UHFFFAOYSA-N
XLogP8.76
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOCCOC1(C)c2cc(C)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 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?
The InChIKey is SGQPSDHNUNLZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O7/c1-29-7-17-35-38(27-29)42-37(19-20-44(51-42,31-9-13-33(46-5)14-10-31)32-11-15-34(47-6)16-12-32)41-40(35)36-18-8-30(2)28-39(36)43(41,3)50-26-25-49-24-23-48-22-21-45-4/h7-20,27-28H,21-26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 686.84 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71045920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).