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

C22H30O4 — CID 44584729

IUPACmethyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]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/c1-16(11-12-19-9-7-6-8-10-19)13-18(3)22(4)15-17(2)20(25-26-22)14-21(23)24-5/h6-11,13,17,20H,12,14-15H2,1-5H3/b16-11+,18-13+/t17-,20+,22-/m1/s1
InChIKeyLAGNUDBDOYDACD-AODWKPKRSA-N
MW358.48 g/mol
LogP4.80
Rot. Bonds6

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

methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate (PubChem CID 44584729) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-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)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
PubChem CID44584729
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]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/c1-16(11-12-19-9-7-6-8-10-19)13-18(3)22(4)15-17(2)20(25-26-22)14-21(23)24-5/h6-11,13,17,20H,12,14-15H2,1-5H3/b16-11+,18-13+/t17-,20+,22-/m1/s1
InChIKeyLAGNUDBDOYDACD-AODWKPKRSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate with MolForge

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-benzylpropanedioate
CID 69090
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate
CID 23682552
Sodium; [1-hydroxy-3-((E)-3-hydroxy-7-phenyl-hept-1-enyl)-cyclohexyl]-acetate
CID 44213761
PH 163
CID 23702775
tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 53380494
ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 56670443
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
(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
CID 56951561
Plakortolide E
CID 6712220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-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)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate (CID 44584729) is methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-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)-4-methyl-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)-4-methyl-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)=C/Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
The InChIKey is LAGNUDBDOYDACD-AODWKPKRSA-N. The full InChI is InChI=1S/C22H30O4/c1-16(11-12-19-9-7-6-8-10-19)13-18(3)22(4)15-17(2)20(25-26-22)14-21(23)24-5/h6-11,13,17,20H,12,14-15H2,1-5H3/b16-11+,18-13+/t17-,20+,22-/m1/s1.
What are the key properties of methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate?
methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate has a molecular weight of 358.48 g/mol, XLogP of 4.80, 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)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate is sourced from PubChem (CID 44584729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).