methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate

C23H33NO4 — CID 91307008

IUPACmethyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
SMILESCOC(=O)[C@@H](C)C(C=CC(C)=C[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIInChI=1S/C23H33NO4/c1-16(12-13-21(24-19(4)25)18(3)23(26)28-6)14-17(2)22(27-5)15-20-10-8-7-9-11-20/h7-14,17-18,21-22H,15H2,1-6H3,(H,24,25)/t17-,18-,21?,22-/m0/s1
InChIKeyOVWFOOXSDITTDY-KDLUNRIASA-N
MW387.52 g/mol
LogP3.70
Rot. Bonds10

About methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate

methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate (PubChem CID 91307008) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
PubChem CID91307008
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Namemethyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
SMILESCOC(=O)[C@@H](C)C(C=CC(C)=C[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIInChI=1S/C23H33NO4/c1-16(12-13-21(24-19(4)25)18(3)23(26)28-6)14-17(2)22(27-5)15-20-10-8-7-9-11-20/h7-14,17-18,21-22H,15H2,1-6H3,(H,24,25)/t17-,18-,21?,22-/m0/s1
InChIKeyOVWFOOXSDITTDY-KDLUNRIASA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate with MolForge

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Related Compounds

(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 90738494
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
CID 10366183
methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
CID 44819232
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
(6-bromo-2-methoxy-3,5-dimethylhex-4-enyl)benzene
CID 71340439
(3R,4R)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
CID 134981748
[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
CID 102124094
tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate
CID 10793304
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
CID 101339464
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate?
The IUPAC name of methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate (CID 91307008) is methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate.
What is the SMILES notation for methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate?
The canonical SMILES for methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate is COC(=O)[C@@H](C)C(C=CC(C)=C[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O.
What is the InChIKey of methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate?
The InChIKey is OVWFOOXSDITTDY-KDLUNRIASA-N. The full InChI is InChI=1S/C23H33NO4/c1-16(12-13-21(24-19(4)25)18(3)23(26)28-6)14-17(2)22(27-5)15-20-10-8-7-9-11-20/h7-14,17-18,21-22H,15H2,1-6H3,(H,24,25)/t17-,18-,21?,22-/m0/s1.
What are the key properties of methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate?
methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate has a molecular weight of 387.52 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate is sourced from PubChem (CID 91307008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).