4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one

C19H22O3 — CID 54708746

IUPAC4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
SMILESCC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
InChIInChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyYKJXQZGJGDTEOC-AWEZNQCLSA-N
MW298.38 g/mol
LogP4.16
Rot. Bonds3

About 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one

4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one (PubChem CID 54708746) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
PubChem CID54708746
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
SMILESCC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
InChIInChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyYKJXQZGJGDTEOC-AWEZNQCLSA-N
XLogP4.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one (CID 54708746) is 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one is CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2.
What is the InChIKey of 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The InChIKey is YKJXQZGJGDTEOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one has a molecular weight of 298.38 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 54708746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).