(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate

C22H31N2O7Rh — CID 54699293

IUPAC(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)[C@H]1COC(c2[c-]c(C3=N[C@@H](C(C)C)CO3)ccc2)=N1.O.[Rh+3]
InChIInChI=1S/C18H23N2O2.2C2H4O2.H2O.Rh/c1-11(2)15-9-21-17(19-15)13-6-5-7-14(8-13)18-20-16(10-22-18)12(3)4;2*1-2(3)4;;/h5-7,11-12,15-16H,9-10H2,1-4H3;2*1H3,(H,3,4);1H2;/q-1;;;;+3/p-2/t15-,16-;;;;/m1..../s1
InChIKeyAHXMBLGJKMQKAR-WOLYCILSSA-L
MW538.40 g/mol
LogP-0.23
Rot. Bonds4

About (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate

(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate (PubChem CID 54699293) has the molecular formula C22H31N2O7Rh and a molecular weight of 538.40 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate
PubChem CID54699293
Molecular FormulaC22H31N2O7Rh
Molecular Weight538.40 g/mol
Exact Mass538.12
IUPAC Name(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)[C@H]1COC(c2[c-]c(C3=N[C@@H](C(C)C)CO3)ccc2)=N1.O.[Rh+3]
InChIInChI=1S/C18H23N2O2.2C2H4O2.H2O.Rh/c1-11(2)15-9-21-17(19-15)13-6-5-7-14(8-13)18-20-16(10-22-18)12(3)4;2*1-2(3)4;;/h5-7,11-12,15-16H,9-10H2,1-4H3;2*1H3,(H,3,4);1H2;/q-1;;;;+3/p-2/t15-,16-;;;;/m1..../s1
InChIKeyAHXMBLGJKMQKAR-WOLYCILSSA-L
XLogP-0.23
TPSA154.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate?
The IUPAC name of (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate (CID 54699293) is (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate.
What is the SMILES notation for (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate?
The canonical SMILES for (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate is CC(=O)[O-].CC(=O)[O-].CC(C)[C@H]1COC(c2[c-]c(C3=N[C@@H](C(C)C)CO3)ccc2)=N1.O.[Rh+3].
What is the InChIKey of (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate?
The InChIKey is AHXMBLGJKMQKAR-WOLYCILSSA-L. The full InChI is InChI=1S/C18H23N2O2.2C2H4O2.H2O.Rh/c1-11(2)15-9-21-17(19-15)13-6-5-7-14(8-13)18-20-16(10-22-18)12(3)4;2*1-2(3)4;;/h5-7,11-12,15-16H,9-10H2,1-4H3;2*1H3,(H,3,4);1H2;/q-1;;;;+3/p-2/t15-,16-;;;;/m1..../s1.
What are the key properties of (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate?
(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate has a molecular weight of 538.40 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;rhodium(3+);diacetate;hydrate is sourced from PubChem (CID 54699293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).