(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione

C26H29NO3 — CID 100919774

IUPAC(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
SMILESC=CC[C@]1(C)OC(=O)[C@](C)(C/C=C/c2ccccc2)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C26H29NO3/c1-5-18-26(4)23(28)27(20(2)22-16-10-7-11-17-22)25(3,24(29)30-26)19-12-15-21-13-8-6-9-14-21/h5-17,20H,1,18-19H2,2-4H3/b15-12+/t20-,25-,26-/m0/s1
InChIKeyHGYQYCXKQWDYKX-WYHMGXLXSA-N
MW403.52 g/mol
LogP5.33
Rot. Bonds7

About (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione

(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione (PubChem CID 100919774) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
PubChem CID100919774
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
SMILESC=CC[C@]1(C)OC(=O)[C@](C)(C/C=C/c2ccccc2)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C26H29NO3/c1-5-18-26(4)23(28)27(20(2)22-16-10-7-11-17-22)25(3,24(29)30-26)19-12-15-21-13-8-6-9-14-21/h5-17,20H,1,18-19H2,2-4H3/b15-12+/t20-,25-,26-/m0/s1
InChIKeyHGYQYCXKQWDYKX-WYHMGXLXSA-N
XLogP5.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione (CID 100919774) is (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione is C=CC[C@]1(C)OC(=O)[C@](C)(C/C=C/c2ccccc2)N([C@@H](C)c2ccccc2)C1=O.
What is the InChIKey of (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione?
The InChIKey is HGYQYCXKQWDYKX-WYHMGXLXSA-N. The full InChI is InChI=1S/C26H29NO3/c1-5-18-26(4)23(28)27(20(2)22-16-10-7-11-17-22)25(3,24(29)30-26)19-12-15-21-13-8-6-9-14-21/h5-17,20H,1,18-19H2,2-4H3/b15-12+/t20-,25-,26-/m0/s1.
What are the key properties of (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione?
(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione has a molecular weight of 403.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione is sourced from PubChem (CID 100919774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).