5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

C17H18O5 — CID 163002401

IUPAC5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESO=c1cc(CCc2ccccc2)oc2c1C(O)C(O)C(O)C2
InChIInChI=1S/C17H18O5/c18-12-8-11(7-6-10-4-2-1-3-5-10)22-14-9-13(19)16(20)17(21)15(12)14/h1-5,8,13,16-17,19-21H,6-7,9H2
InChIKeyWKWYQIDUKNRVJL-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.74
Rot. Bonds3

About 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 163002401) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID163002401
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESO=c1cc(CCc2ccccc2)oc2c1C(O)C(O)C(O)C2
InChIInChI=1S/C17H18O5/c18-12-8-11(7-6-10-4-2-1-3-5-10)22-14-9-13(19)16(20)17(21)15(12)14/h1-5,8,13,16-17,19-21H,6-7,9H2
InChIKeyWKWYQIDUKNRVJL-UHFFFAOYSA-N
XLogP0.74
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one (CID 163002401) is 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one is O=c1cc(CCc2ccccc2)oc2c1C(O)C(O)C(O)C2.
What is the InChIKey of 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is WKWYQIDUKNRVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c18-12-8-11(7-6-10-4-2-1-3-5-10)22-14-9-13(19)16(20)17(21)15(12)14/h1-5,8,13,16-17,19-21H,6-7,9H2.
What are the key properties of 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one?
5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 302.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 163002401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).