6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol

C23H28O6 — CID 72725156

IUPAC6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol
SMILESCOc1ccc2c(c1O)CCCC(CCO)=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H28O6/c1-26-18-9-8-16-17(22(18)25)7-5-6-14(10-11-24)21(16)15-12-19(27-2)23(29-4)20(13-15)28-3/h8-9,12-13,24-25H,5-7,10-11H2,1-4H3
InChIKeyKMXPQTBYMYXOJM-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.95
Rot. Bonds7

About 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol

6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol (PubChem CID 72725156) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol
PubChem CID72725156
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol
SMILESCOc1ccc2c(c1O)CCCC(CCO)=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H28O6/c1-26-18-9-8-16-17(22(18)25)7-5-6-14(10-11-24)21(16)15-12-19(27-2)23(29-4)20(13-15)28-3/h8-9,12-13,24-25H,5-7,10-11H2,1-4H3
InChIKeyKMXPQTBYMYXOJM-UHFFFAOYSA-N
XLogP3.95
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol?
The IUPAC name of 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol (CID 72725156) is 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol.
What is the SMILES notation for 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol?
The canonical SMILES for 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol is COc1ccc2c(c1O)CCCC(CCO)=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol?
The InChIKey is KMXPQTBYMYXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-26-18-9-8-16-17(22(18)25)7-5-6-14(10-11-24)21(16)15-12-19(27-2)23(29-4)20(13-15)28-3/h8-9,12-13,24-25H,5-7,10-11H2,1-4H3.
What are the key properties of 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol?
6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol has a molecular weight of 400.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-ol is sourced from PubChem (CID 72725156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).