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

C28H34O6 — CID 91309963

IUPAC2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol
SMILESCC(C)(c1ccc(C(C)(C)c2c(O)cc(CO)cc2CO)cc1)c1c(O)cc(CO)cc1CO
InChIInChI=1S/C28H34O6/c1-27(2,25-19(15-31)9-17(13-29)11-23(25)33)21-5-7-22(8-6-21)28(3,4)26-20(16-32)10-18(14-30)12-24(26)34/h5-12,29-34H,13-16H2,1-4H3
InChIKeyNHOBXBPGYHWHBD-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.72
Rot. Bonds8

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

2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol (PubChem CID 91309963) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol
PubChem CID91309963
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol
SMILESCC(C)(c1ccc(C(C)(C)c2c(O)cc(CO)cc2CO)cc1)c1c(O)cc(CO)cc1CO
InChIInChI=1S/C28H34O6/c1-27(2,25-19(15-31)9-17(13-29)11-23(25)33)21-5-7-22(8-6-21)28(3,4)26-20(16-32)10-18(14-30)12-24(26)34/h5-12,29-34H,13-16H2,1-4H3
InChIKeyNHOBXBPGYHWHBD-UHFFFAOYSA-N
XLogP3.72
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol?
The IUPAC name of 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol (CID 91309963) is 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol.
What is the SMILES notation for 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol?
The canonical SMILES for 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol is CC(C)(c1ccc(C(C)(C)c2c(O)cc(CO)cc2CO)cc1)c1c(O)cc(CO)cc1CO.
What is the InChIKey of 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol?
The InChIKey is NHOBXBPGYHWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-27(2,25-19(15-31)9-17(13-29)11-23(25)33)21-5-7-22(8-6-21)28(3,4)26-20(16-32)10-18(14-30)12-24(26)34/h5-12,29-34H,13-16H2,1-4H3.
What are the key properties of 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol?
2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol has a molecular weight of 466.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol is sourced from PubChem (CID 91309963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).