methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate

C23H32O4 — CID 44585484

IUPACmethyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C(C)=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21-,23-/m1/s1
InChIKeyJWRNNTZFDDYDJM-XJGRTPCZSA-N
MW372.51 g/mol
LogP5.19
Rot. Bonds7

About methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate

methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate (PubChem CID 44585484) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate
PubChem CID44585484
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Namemethyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C(C)=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21-,23-/m1/s1
InChIKeyJWRNNTZFDDYDJM-XJGRTPCZSA-N
XLogP5.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate with MolForge

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Related Compounds

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Plakortolide B
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CID 10620329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate (CID 44585484) is methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate is COC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C(C)=C/Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate?
The InChIKey is JWRNNTZFDDYDJM-XJGRTPCZSA-N. The full InChI is InChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21-,23-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate has a molecular weight of 372.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6S)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate is sourced from PubChem (CID 44585484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).