[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol

C33H36O9 — CID 101251807

IUPAC[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(CO)cc(COc2cc(OCc3cc(CO)cc(CO)c3)cc(OCc3cc(CO)cc(CO)c3)c2)c1
InChIInChI=1S/C33H36O9/c34-13-22-1-23(14-35)5-28(4-22)19-40-31-10-32(41-20-29-6-24(15-36)2-25(7-29)16-37)12-33(11-31)42-21-30-8-26(17-38)3-27(9-30)18-39/h1-12,34-39H,13-21H2
InChIKeyYSRLPVQZLVGEMG-UHFFFAOYSA-N
MW576.64 g/mol
LogP3.38
Rot. Bonds15

About [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol

[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol (PubChem CID 101251807) has the molecular formula C33H36O9 and a molecular weight of 576.64 g/mol. Its IUPAC name is [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
PubChem CID101251807
Molecular FormulaC33H36O9
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC Name[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(CO)cc(COc2cc(OCc3cc(CO)cc(CO)c3)cc(OCc3cc(CO)cc(CO)c3)c2)c1
InChIInChI=1S/C33H36O9/c34-13-22-1-23(14-35)5-28(4-22)19-40-31-10-32(41-20-29-6-24(15-36)2-25(7-29)16-37)12-33(11-31)42-21-30-8-26(17-38)3-27(9-30)18-39/h1-12,34-39H,13-21H2
InChIKeyYSRLPVQZLVGEMG-UHFFFAOYSA-N
XLogP3.38
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
3-[[3-[[3-[[3-(hydroxymethyl)-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenol
CID 101175071
[3,5-bis[[3,5-bis[[3,5-bis(2-methoxyethoxymethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanol
CID 10796614
5-[[3-[[3-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(3,5-dihydroxyphenyl)methoxy]phenoxy]methyl]benzene-1,3-diol
CID 58912216
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
CID 102240600
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
3-[(4-tert-butylphenyl)methoxy]-5-(hydroxymethyl)phenol
CID 101207534
2-[3-(hydroxymethyl)-5-phenylmethoxyphenoxy]-1-phenylethanone
CID 101175069
[2,6-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 101008055
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol (CID 101251807) is [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol is OCc1cc(CO)cc(COc2cc(OCc3cc(CO)cc(CO)c3)cc(OCc3cc(CO)cc(CO)c3)c2)c1.
What is the InChIKey of [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol?
The InChIKey is YSRLPVQZLVGEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O9/c34-13-22-1-23(14-35)5-28(4-22)19-40-31-10-32(41-20-29-6-24(15-36)2-25(7-29)16-37)12-33(11-31)42-21-30-8-26(17-38)3-27(9-30)18-39/h1-12,34-39H,13-21H2.
What are the key properties of [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol?
[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol has a molecular weight of 576.64 g/mol, XLogP of 3.38, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 101251807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).