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

C22H30O4 — CID 44585443

IUPACmethyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C22H30O4/c1-17(10-8-9-13-19-11-6-5-7-12-19)15-22(3)16-18(2)20(25-26-22)14-21(23)24-4/h5-12,18,20H,13-16H2,1-4H3/b9-8+,17-10+/t18-,20-,22-/m1/s1
InChIKeyUCBLCZYWNMERCT-PFRGLRCBSA-N
MW358.48 g/mol
LogP4.80
Rot. Bonds7

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

methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate (PubChem CID 44585443) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
PubChem CID44585443
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C22H30O4/c1-17(10-8-9-13-19-11-6-5-7-12-19)15-22(3)16-18(2)20(25-26-22)14-21(23)24-4/h5-12,18,20H,13-16H2,1-4H3/b9-8+,17-10+/t18-,20-,22-/m1/s1
InChIKeyUCBLCZYWNMERCT-PFRGLRCBSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.80
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)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate with MolForge

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
Diethyl phenylmalonate
CID 66514
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
Rhodinyl phenyl acetate
CID 61521
tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 53380494
tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 56677268
2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
CID 127043574
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081
(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
CID 56951561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate (CID 44585443) is methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate is COC(=O)C[C@H]1OO[C@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The InChIKey is UCBLCZYWNMERCT-PFRGLRCBSA-N. The full InChI is InChI=1S/C22H30O4/c1-17(10-8-9-13-19-11-6-5-7-12-19)15-22(3)16-18(2)20(25-26-22)14-21(23)24-4/h5-12,18,20H,13-16H2,1-4H3/b9-8+,17-10+/t18-,20-,22-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate has a molecular weight of 358.48 g/mol, XLogP of 4.80, 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)-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 44585443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).