5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol

C26H26O7S — CID 10814652

IUPAC5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc2c(C(O)c3ccc(OC)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H26O7S/c1-29-16-7-8-17-22(13-16)34-26(15-11-20(31-3)25(33-5)21(12-15)32-4)23(17)24(28)14-6-9-19(30-2)18(27)10-14/h6-13,24,27-28H,1-5H3
InChIKeyVBWXJYSVCUTWOQ-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.40
Rot. Bonds8

About 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol

5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol (PubChem CID 10814652) has the molecular formula C26H26O7S and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol
PubChem CID10814652
Molecular FormulaC26H26O7S
Molecular Weight482.55 g/mol
Exact Mass482.14
IUPAC Name5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc2c(C(O)c3ccc(OC)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H26O7S/c1-29-16-7-8-17-22(13-16)34-26(15-11-20(31-3)25(33-5)21(12-15)32-4)23(17)24(28)14-6-9-19(30-2)18(27)10-14/h6-13,24,27-28H,1-5H3
InChIKeyVBWXJYSVCUTWOQ-UHFFFAOYSA-N
XLogP5.40
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol (CID 10814652) is 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol is COc1ccc2c(C(O)c3ccc(OC)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)sc2c1.
What is the InChIKey of 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol?
The InChIKey is VBWXJYSVCUTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O7S/c1-29-16-7-8-17-22(13-16)34-26(15-11-20(31-3)25(33-5)21(12-15)32-4)23(17)24(28)14-6-9-19(30-2)18(27)10-14/h6-13,24,27-28H,1-5H3.
What are the key properties of 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol?
5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol has a molecular weight of 482.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[6-methoxy-2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 10814652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).