3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C15H18O3 — CID 134693339

IUPAC3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1C(O)C(c2ccccc2)OC2CCCCC12
InChIInChI=1S/C15H18O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-3,6-7,11-12,14-15,17H,4-5,8-9H2
InChIKeyHXVDVOIXMZWBMD-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds1

About 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 134693339) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID134693339
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1C(O)C(c2ccccc2)OC2CCCCC12
InChIInChI=1S/C15H18O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-3,6-7,11-12,14-15,17H,4-5,8-9H2
InChIKeyHXVDVOIXMZWBMD-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 134693339) is 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is O=C1C(O)C(c2ccccc2)OC2CCCCC12.
What is the InChIKey of 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is HXVDVOIXMZWBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-3,6-7,11-12,14-15,17H,4-5,8-9H2.
What are the key properties of 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 134693339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).