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

C21H28O4 — CID 44584728

IUPACmethyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1OO[C@@](C)(/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C21H28O4/c1-16-15-21(3,25-24-19(16)14-20(22)23-4)17(2)10-8-9-13-18-11-6-5-7-12-18/h5-12,16,19H,13-15H2,1-4H3/b9-8+,17-10+/t16-,19+,21-/m1/s1
InChIKeyZCPLBHZTIUDJKV-CDATVAOKSA-N
MW344.45 g/mol
LogP4.41
Rot. Bonds6

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

methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate (PubChem CID 44584728) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
PubChem CID44584728
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1OO[C@@](C)(/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C21H28O4/c1-16-15-21(3,25-24-19(16)14-20(22)23-4)17(2)10-8-9-13-18-11-6-5-7-12-18/h5-12,16,19H,13-15H2,1-4H3/b9-8+,17-10+/t16-,19+,21-/m1/s1
InChIKeyZCPLBHZTIUDJKV-CDATVAOKSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate (CID 44584728) is methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate is COC(=O)C[C@@H]1OO[C@@](C)(/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
The InChIKey is ZCPLBHZTIUDJKV-CDATVAOKSA-N. The full InChI is InChI=1S/C21H28O4/c1-16-15-21(3,25-24-19(16)14-20(22)23-4)17(2)10-8-9-13-18-11-6-5-7-12-18/h5-12,16,19H,13-15H2,1-4H3/b9-8+,17-10+/t16-,19+,21-/m1/s1.
What are the key properties of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate has a molecular weight of 344.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate is sourced from PubChem (CID 44584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).