[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

C31H32NOP — CID 58626935

IUPAC[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2C2=N[C@@H](C34CC5CC(CC(C5)C3)C4)CO2)cc1
InChIInChI=1S/C31H32NOP/c1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)28-14-8-7-13-27(28)30-32-29(21-33-30)31-18-22-15-23(19-31)17-24(16-22)20-31/h1-14,22-24,29H,15-21H2/t22?,23?,24?,29-,31?/m1/s1
InChIKeyMEPKGLWQSSBJES-JVEIEMHESA-N
MW465.58 g/mol
LogP5.81
Rot. Bonds5

About [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (PubChem CID 58626935) has the molecular formula C31H32NOP and a molecular weight of 465.58 g/mol. Its IUPAC name is [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
PubChem CID58626935
Molecular FormulaC31H32NOP
Molecular Weight465.58 g/mol
Exact Mass465.22
IUPAC Name[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2C2=N[C@@H](C34CC5CC(CC(C5)C3)C4)CO2)cc1
InChIInChI=1S/C31H32NOP/c1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)28-14-8-7-13-27(28)30-32-29(21-33-30)31-18-22-15-23(19-31)17-24(16-22)20-31/h1-14,22-24,29H,15-21H2/t22?,23?,24?,29-,31?/m1/s1
InChIKeyMEPKGLWQSSBJES-JVEIEMHESA-N
XLogP5.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (CID 58626935) is [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccccc2C2=N[C@@H](C34CC5CC(CC(C5)C3)C4)CO2)cc1.
What is the InChIKey of [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The InChIKey is MEPKGLWQSSBJES-JVEIEMHESA-N. The full InChI is InChI=1S/C31H32NOP/c1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)28-14-8-7-13-27(28)30-32-29(21-33-30)31-18-22-15-23(19-31)17-24(16-22)20-31/h1-14,22-24,29H,15-21H2/t22?,23?,24?,29-,31?/m1/s1.
What are the key properties of [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
[2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane has a molecular weight of 465.58 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-(1-adamantyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 58626935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).