(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one

C20H27NO2 — CID 134982735

IUPAC(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
SMILESCO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H]1C
InChIInChI=1S/C20H27NO2/c1-14(10-11-18-16(3)20(22)21-18)12-15(2)19(23-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13H2,1-4H3,(H,21,22)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1
InChIKeyWIGUREAAVAVOTD-AWKNMOFVSA-N
MW313.44 g/mol
LogP3.52
Rot. Bonds7

About (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one

(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one (PubChem CID 134982735) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
PubChem CID134982735
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
SMILESCO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H]1C
InChIInChI=1S/C20H27NO2/c1-14(10-11-18-16(3)20(22)21-18)12-15(2)19(23-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13H2,1-4H3,(H,21,22)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1
InChIKeyWIGUREAAVAVOTD-AWKNMOFVSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?
The IUPAC name of (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one (CID 134982735) is (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one is CO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?
The InChIKey is WIGUREAAVAVOTD-AWKNMOFVSA-N. The full InChI is InChI=1S/C20H27NO2/c1-14(10-11-18-16(3)20(22)21-18)12-15(2)19(23-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13H2,1-4H3,(H,21,22)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1.
What are the key properties of (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?
(3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one has a molecular weight of 313.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one is sourced from PubChem (CID 134982735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).