(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide

C17H25NO4 — CID 11392645

IUPAC(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide
SMILESCON(C)C(=O)/C=C/C[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-14(12-22-13-15-8-5-4-6-9-15)16(19)10-7-11-17(20)18(2)21-3/h4-9,11,14,16,19H,10,12-13H2,1-3H3/b11-7+/t14-,16+/m0/s1
InChIKeyHEEOUWMRRJFFIN-MWHIQHKOSA-N
MW307.39 g/mol
LogP2.17
Rot. Bonds9

About (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide

(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide (PubChem CID 11392645) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide.

Molecular Properties

Compound Name(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide
PubChem CID11392645
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide
SMILESCON(C)C(=O)/C=C/C[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-14(12-22-13-15-8-5-4-6-9-15)16(19)10-7-11-17(20)18(2)21-3/h4-9,11,14,16,19H,10,12-13H2,1-3H3/b11-7+/t14-,16+/m0/s1
InChIKeyHEEOUWMRRJFFIN-MWHIQHKOSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide?
The IUPAC name of (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide (CID 11392645) is (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide.
What is the SMILES notation for (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide?
The canonical SMILES for (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide is CON(C)C(=O)/C=C/C[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide?
The InChIKey is HEEOUWMRRJFFIN-MWHIQHKOSA-N. The full InChI is InChI=1S/C17H25NO4/c1-14(12-22-13-15-8-5-4-6-9-15)16(19)10-7-11-17(20)18(2)21-3/h4-9,11,14,16,19H,10,12-13H2,1-3H3/b11-7+/t14-,16+/m0/s1.
What are the key properties of (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide?
(E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide has a molecular weight of 307.39 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S)-5-hydroxy-N-methoxy-N,6-dimethyl-7-phenylmethoxyhept-2-enamide is sourced from PubChem (CID 11392645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).