4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol

C48H58O12 — CID 21344501

IUPAC4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol
SMILESCOCc1cc(C(c2ccc(C(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C48H58O12/c1-53-21-35-13-31(14-36(22-54-2)45(35)49)43(32-15-37(23-55-3)46(50)38(16-32)24-56-4)29-9-11-30(12-10-29)44(33-17-39(25-57-5)47(51)40(18-33)26-58-6)34-19-41(27-59-7)48(52)42(20-34)28-60-8/h9-20,43-44,49-52H,21-28H2,1-8H3
InChIKeyQGHHTTYUVXNLMY-UHFFFAOYSA-N
MW826.98 g/mol
LogP8.04
Rot. Bonds22

About 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol

4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol (PubChem CID 21344501) has the molecular formula C48H58O12 and a molecular weight of 826.98 g/mol. Its IUPAC name is 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol.

Molecular Properties

Compound Name4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol
PubChem CID21344501
Molecular FormulaC48H58O12
Molecular Weight826.98 g/mol
Exact Mass826.39
IUPAC Name4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol
SMILESCOCc1cc(C(c2ccc(C(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C48H58O12/c1-53-21-35-13-31(14-36(22-54-2)45(35)49)43(32-15-37(23-55-3)46(50)38(16-32)24-56-4)29-9-11-30(12-10-29)44(33-17-39(25-57-5)47(51)40(18-33)26-58-6)34-19-41(27-59-7)48(52)42(20-34)28-60-8/h9-20,43-44,49-52H,21-28H2,1-8H3
InChIKeyQGHHTTYUVXNLMY-UHFFFAOYSA-N
XLogP8.04
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol?
The IUPAC name of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol (CID 21344501) is 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol.
What is the SMILES notation for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol?
The canonical SMILES for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol is COCc1cc(C(c2ccc(C(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O.
What is the InChIKey of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol?
The InChIKey is QGHHTTYUVXNLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O12/c1-53-21-35-13-31(14-36(22-54-2)45(35)49)43(32-15-37(23-55-3)46(50)38(16-32)24-56-4)29-9-11-30(12-10-29)44(33-17-39(25-57-5)47(51)40(18-33)26-58-6)34-19-41(27-59-7)48(52)42(20-34)28-60-8/h9-20,43-44,49-52H,21-28H2,1-8H3.
What are the key properties of 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol?
4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol has a molecular weight of 826.98 g/mol, XLogP of 8.04, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol is sourced from PubChem (CID 21344501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).