(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one

C21H22O3 — CID 59568811

IUPAC(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)C[C@@H]1C/C=C\COCc1ccccc1
InChIInChI=1S/C21H22O3/c22-21-19(15-20(24-21)18-11-5-2-6-12-18)13-7-8-14-23-16-17-9-3-1-4-10-17/h1-12,19-20H,13-16H2/b8-7-/t19-,20+/m0/s1
InChIKeyHQUSLSRLSNGJPX-PXIXMTEYSA-N
MW322.40 g/mol
LogP4.45
Rot. Bonds7

About (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one

(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one (PubChem CID 59568811) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one
PubChem CID59568811
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)C[C@@H]1C/C=C\COCc1ccccc1
InChIInChI=1S/C21H22O3/c22-21-19(15-20(24-21)18-11-5-2-6-12-18)13-7-8-14-23-16-17-9-3-1-4-10-17/h1-12,19-20H,13-16H2/b8-7-/t19-,20+/m0/s1
InChIKeyHQUSLSRLSNGJPX-PXIXMTEYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-3-amino-5-phenyloxolan-2-one
CID 12521195
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
5-phenylmethoxypent-3-enal
CID 54324259
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
4-phenylmethoxybut-2-enal
CID 56616610
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488
3-chloro-5-phenyloxolan-2-one
CID 3018341
(3R,5R)-3-ethenyl-5-phenyloxolan-2-one
CID 71408121

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one (CID 59568811) is (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one is O=C1O[C@@H](c2ccccc2)C[C@@H]1C/C=C\COCc1ccccc1.
What is the InChIKey of (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one?
The InChIKey is HQUSLSRLSNGJPX-PXIXMTEYSA-N. The full InChI is InChI=1S/C21H22O3/c22-21-19(15-20(24-21)18-11-5-2-6-12-18)13-7-8-14-23-16-17-9-3-1-4-10-17/h1-12,19-20H,13-16H2/b8-7-/t19-,20+/m0/s1.
What are the key properties of (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one?
(3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-phenyl-3-[(Z)-4-phenylmethoxybut-2-enyl]oxolan-2-one is sourced from PubChem (CID 59568811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).