2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol

C43H56O9 — CID 90335386

IUPAC2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
SMILESCOCc1cc(C(C)(C)c2cc(C(C)(C)c3cc(CO)c(O)c(CCO)c3)cc(C(C)(C)c3cc(CCO)c(O)c(COC)c3)c2)cc(CO)c1O
InChIInChI=1S/C43H56O9/c1-41(2,32-13-26(9-11-44)38(48)28(15-32)22-46)35-19-36(42(3,4)33-14-27(10-12-45)39(49)30(17-33)24-51-7)21-37(20-35)43(5,6)34-16-29(23-47)40(50)31(18-34)25-52-8/h13-21,44-50H,9-12,22-25H2,1-8H3
InChIKeyDFFFMKSZEMJZMQ-UHFFFAOYSA-N
MW716.91 g/mol
LogP6.13
Rot. Bonds16

About 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol

2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol (PubChem CID 90335386) has the molecular formula C43H56O9 and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
PubChem CID90335386
Molecular FormulaC43H56O9
Molecular Weight716.91 g/mol
Exact Mass716.39
IUPAC Name2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
SMILESCOCc1cc(C(C)(C)c2cc(C(C)(C)c3cc(CO)c(O)c(CCO)c3)cc(C(C)(C)c3cc(CCO)c(O)c(COC)c3)c2)cc(CO)c1O
InChIInChI=1S/C43H56O9/c1-41(2,32-13-26(9-11-44)38(48)28(15-32)22-46)35-19-36(42(3,4)33-14-27(10-12-45)39(49)30(17-33)24-51-7)21-37(20-35)43(5,6)34-16-29(23-47)40(50)31(18-34)25-52-8/h13-21,44-50H,9-12,22-25H2,1-8H3
InChIKeyDFFFMKSZEMJZMQ-UHFFFAOYSA-N
XLogP6.13
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 56.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol with MolForge

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Related Compounds

4-[2-[4-hydroxy-3,5-bis(1-methoxypropan-2-yloxymethyl)phenyl]propan-2-yl]-2-(methoxymethyl)-6-(1-methoxypropan-2-yloxymethyl)phenol
CID 121336558
4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol
CID 157433719
4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 22743719
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012
4-[2-[4-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]-N-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 23539942
4-[2-[3,5-bis(2-ethoxyethoxymethyl)-4-hydroxyphenyl]propan-2-yl]-2-(2-ethoxyethoxymethyl)-6-(2-methoxyethoxymethyl)phenol
CID 176631810
4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-2-ethyl-6-(hydroxymethyl)phenol;4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2-ethyl-6-(hydroxymethyl)phenol;4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol;4-[[10-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]anthracen-9-yl]methyl]-2,6-bis(hydroxymethyl)phenol
CID 167657189
2-(hydroxymethyl)-6-(methoxymethyl)-4-prop-2-enylphenol
CID 22375149
2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
CID 137470495
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
4-methoxy-2,6-bis(methoxymethyl)phenol
CID 138470113
4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 20809986

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The IUPAC name of 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol (CID 90335386) is 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol is COCc1cc(C(C)(C)c2cc(C(C)(C)c3cc(CO)c(O)c(CCO)c3)cc(C(C)(C)c3cc(CCO)c(O)c(COC)c3)c2)cc(CO)c1O.
What is the InChIKey of 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The InChIKey is DFFFMKSZEMJZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O9/c1-41(2,32-13-26(9-11-44)38(48)28(15-32)22-46)35-19-36(42(3,4)33-14-27(10-12-45)39(49)30(17-33)24-51-7)21-37(20-35)43(5,6)34-16-29(23-47)40(50)31(18-34)25-52-8/h13-21,44-50H,9-12,22-25H2,1-8H3.
What are the key properties of 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol has a molecular weight of 716.91 g/mol, XLogP of 6.13, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 90335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).