1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

C26H32O3S — CID 70153019

IUPAC1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)CCc1ccc(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)c(C)c1
InChIInChI=1S/C26H32O3S/c1-3-23(29)9-5-19-7-12-25(18(2)14-19)26-13-11-24(30-26)10-6-20-4-8-21(16-27)22(15-20)17-28/h4,7-8,11-15,23,27-29H,3,5-6,9-10,16-17H2,1-2H3
InChIKeyYLSZLGYNLHMAEM-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.20
Rot. Bonds10

About 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (PubChem CID 70153019) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

Compound Name1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
PubChem CID70153019
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)CCc1ccc(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)c(C)c1
InChIInChI=1S/C26H32O3S/c1-3-23(29)9-5-19-7-12-25(18(2)14-19)26-13-11-24(30-26)10-6-20-4-8-21(16-27)22(15-20)17-28/h4,7-8,11-15,23,27-29H,3,5-6,9-10,16-17H2,1-2H3
InChIKeyYLSZLGYNLHMAEM-UHFFFAOYSA-N
XLogP5.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The IUPAC name of 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (CID 70153019) is 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.
What is the SMILES notation for 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The canonical SMILES for 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is CCC(O)CCc1ccc(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)c(C)c1.
What is the InChIKey of 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The InChIKey is YLSZLGYNLHMAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3S/c1-3-23(29)9-5-19-7-12-25(18(2)14-19)26-13-11-24(30-26)10-6-20-4-8-21(16-27)22(15-20)17-28/h4,7-8,11-15,23,27-29H,3,5-6,9-10,16-17H2,1-2H3.
What are the key properties of 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol has a molecular weight of 424.61 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 70153019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).