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

C22H31NO4 — CID 90738494

IUPAC(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)C=C(C)C=CC(NC(C)=O)[C@H](C)C(=O)O
InChIInChI=1S/C22H31NO4/c1-15(11-12-20(23-18(4)24)17(3)22(25)26)13-16(2)21(27-5)14-19-9-7-6-8-10-19/h6-13,16-17,20-21H,14H2,1-5H3,(H,23,24)(H,25,26)/t16-,17-,20?,21-/m0/s1
InChIKeyKTFSVBWDKVQAQE-MXKYORRBSA-N
MW373.49 g/mol
LogP3.61
Rot. Bonds10

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

(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (PubChem CID 90738494) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid.

Molecular Properties

Compound Name(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
PubChem CID90738494
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)C=C(C)C=CC(NC(C)=O)[C@H](C)C(=O)O
InChIInChI=1S/C22H31NO4/c1-15(11-12-20(23-18(4)24)17(3)22(25)26)13-16(2)21(27-5)14-19-9-7-6-8-10-19/h6-13,16-17,20-21H,14H2,1-5H3,(H,23,24)(H,25,26)/t16-,17-,20?,21-/m0/s1
InChIKeyKTFSVBWDKVQAQE-MXKYORRBSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
CID 91307008
(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
(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
2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
CID 101339464
[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene
CID 10736108
N-[(2R,3R,4S,5R)-5-hydroxy-1-oxo-3,4-bis(phenylmethoxy)hexan-2-yl]acetamide
CID 18610472
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470
bis(2-acetamido-3-phenylpropanoic acid);1-[(2R)-1,1-dimethoxy-4-methylpentan-2-yl]-2-[(2S)-1,1-dimethoxy-4-methylpentan-2-yl]hydrazine
CID 173494657

Frequently Asked Questions

What is the IUPAC name of (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid?
The IUPAC name of (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (CID 90738494) is (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid.
What is the SMILES notation for (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid?
The canonical SMILES for (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)C=C(C)C=CC(NC(C)=O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid?
The InChIKey is KTFSVBWDKVQAQE-MXKYORRBSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15(11-12-20(23-18(4)24)17(3)22(25)26)13-16(2)21(27-5)14-19-9-7-6-8-10-19/h6-13,16-17,20-21H,14H2,1-5H3,(H,23,24)(H,25,26)/t16-,17-,20?,21-/m0/s1.
What are the key properties of (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid?
(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid has a molecular weight of 373.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid is sourced from PubChem (CID 90738494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).