1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C17H19NO3 — CID 7102324

IUPAC1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyPNBALNBXZGZUSR-BBWFWOEESA-N
MW285.34 g/mol
LogP2.63
Rot. Bonds2

About 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 7102324) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID7102324
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyPNBALNBXZGZUSR-BBWFWOEESA-N
XLogP2.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 7102324) is 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(noc2C)C[C@]1(C)O.
What is the InChIKey of 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is PNBALNBXZGZUSR-BBWFWOEESA-N. The full InChI is InChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R,6S)-6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 7102324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).