1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol

C17H22O4 — CID 174712862

IUPAC1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol
SMILESCOC1=C(OC)C(O)(OC)CC(CCc2ccccc2)=C1
InChIInChI=1S/C17H22O4/c1-19-15-11-14(10-9-13-7-5-4-6-8-13)12-17(18,21-3)16(15)20-2/h4-8,11,18H,9-10,12H2,1-3H3
InChIKeyWEABMEJCTBXMDI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.79
Rot. Bonds6

About 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol

1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 174712862) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol
PubChem CID174712862
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol
SMILESCOC1=C(OC)C(O)(OC)CC(CCc2ccccc2)=C1
InChIInChI=1S/C17H22O4/c1-19-15-11-14(10-9-13-7-5-4-6-8-13)12-17(18,21-3)16(15)20-2/h4-8,11,18H,9-10,12H2,1-3H3
InChIKeyWEABMEJCTBXMDI-UHFFFAOYSA-N
XLogP2.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol (CID 174712862) is 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol is COC1=C(OC)C(O)(OC)CC(CCc2ccccc2)=C1.
What is the InChIKey of 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is WEABMEJCTBXMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-19-15-11-14(10-9-13-7-5-4-6-8-13)12-17(18,21-3)16(15)20-2/h4-8,11,18H,9-10,12H2,1-3H3.
What are the key properties of 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol?
1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 290.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174712862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).