[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane

C20H28O4 — CID 142281106

IUPAC[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane
SMILESCC.CC(c1cc(CO)cc(CO)c1)c1cc(CO)cc(CO)c1
InChIInChI=1S/C18H22O4.C2H6/c1-12(17-4-13(8-19)2-14(5-17)9-20)18-6-15(10-21)3-16(7-18)11-22;1-2/h2-7,12,19-22H,8-11H2,1H3;1-2H3
InChIKeyXWJZRVOYYKVCQH-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.83
Rot. Bonds6

About [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane

[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane (PubChem CID 142281106) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane.

Molecular Properties

Compound Name[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane
PubChem CID142281106
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane
SMILESCC.CC(c1cc(CO)cc(CO)c1)c1cc(CO)cc(CO)c1
InChIInChI=1S/C18H22O4.C2H6/c1-12(17-4-13(8-19)2-14(5-17)9-20)18-6-15(10-21)3-16(7-18)11-22;1-2/h2-7,12,19-22H,8-11H2,1H3;1-2H3
InChIKeyXWJZRVOYYKVCQH-UHFFFAOYSA-N
XLogP2.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane?
The IUPAC name of [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane (CID 142281106) is [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane.
What is the SMILES notation for [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane?
The canonical SMILES for [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane is CC.CC(c1cc(CO)cc(CO)c1)c1cc(CO)cc(CO)c1.
What is the InChIKey of [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane?
The InChIKey is XWJZRVOYYKVCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4.C2H6/c1-12(17-4-13(8-19)2-14(5-17)9-20)18-6-15(10-21)3-16(7-18)11-22;1-2/h2-7,12,19-22H,8-11H2,1H3;1-2H3.
What are the key properties of [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane?
[3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane has a molecular weight of 332.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3,5-bis(hydroxymethyl)phenyl]ethyl]-5-(hydroxymethyl)phenyl]methanol;ethane is sourced from PubChem (CID 142281106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).