4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol

C49H60O8 — CID 134177626

IUPAC4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol
SMILESCCC(COCc1cc(C(CC)(Cc2ccccc2)c2cc(C)c(O)c(COC)c2)cc(C)c1O)(c1cc(C)c(O)c(COC)c1)c1cc(C)c(O)c(COC)c1
InChIInChI=1S/C49H60O8/c1-10-48(25-35-15-13-12-14-16-35,40-17-31(3)44(50)36(21-40)26-54-7)41-18-32(4)47(53)39(24-41)29-57-30-49(11-2,42-19-33(5)45(51)37(22-42)27-55-8)43-20-34(6)46(52)38(23-43)28-56-9/h12-24,50-53H,10-11,25-30H2,1-9H3
InChIKeySPEVVVCMRKUYBL-UHFFFAOYSA-N
MW777.01 g/mol
LogP10.03
Rot. Bonds18

About 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol

4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol (PubChem CID 134177626) has the molecular formula C49H60O8 and a molecular weight of 777.01 g/mol. Its IUPAC name is 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol.

Molecular Properties

Compound Name4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol
PubChem CID134177626
Molecular FormulaC49H60O8
Molecular Weight777.01 g/mol
Exact Mass776.43
IUPAC Name4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol
SMILESCCC(COCc1cc(C(CC)(Cc2ccccc2)c2cc(C)c(O)c(COC)c2)cc(C)c1O)(c1cc(C)c(O)c(COC)c1)c1cc(C)c(O)c(COC)c1
InChIInChI=1S/C49H60O8/c1-10-48(25-35-15-13-12-14-16-35,40-17-31(3)44(50)36(21-40)26-54-7)41-18-32(4)47(53)39(24-41)29-57-30-49(11-2,42-19-33(5)45(51)37(22-42)27-55-8)43-20-34(6)46(52)38(23-43)28-56-9/h12-24,50-53H,10-11,25-30H2,1-9H3
InChIKeySPEVVVCMRKUYBL-UHFFFAOYSA-N
XLogP10.03
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol?
The IUPAC name of 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol (CID 134177626) is 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol.
What is the SMILES notation for 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol?
The canonical SMILES for 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol is CCC(COCc1cc(C(CC)(Cc2ccccc2)c2cc(C)c(O)c(COC)c2)cc(C)c1O)(c1cc(C)c(O)c(COC)c1)c1cc(C)c(O)c(COC)c1.
What is the InChIKey of 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol?
The InChIKey is SPEVVVCMRKUYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60O8/c1-10-48(25-35-15-13-12-14-16-35,40-17-31(3)44(50)36(21-40)26-54-7)41-18-32(4)47(53)39(24-41)29-57-30-49(11-2,42-19-33(5)45(51)37(22-42)27-55-8)43-20-34(6)46(52)38(23-43)28-56-9/h12-24,50-53H,10-11,25-30H2,1-9H3.
What are the key properties of 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol?
4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol has a molecular weight of 777.01 g/mol, XLogP of 10.03, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2,2-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butoxymethyl]-4-hydroxy-5-methylphenyl]-1-phenylbutan-2-yl]-2-(methoxymethyl)-6-methylphenol is sourced from PubChem (CID 134177626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).