methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate

C23H36O4 — CID 10384925

IUPACmethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCc2ccccc2)OO1
InChIInChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1
InChIKeyRYNXSVDLWWRGRW-MXQSGTKOSA-N
MW376.54 g/mol
LogP5.64
Rot. Bonds11

About methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate

methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate (PubChem CID 10384925) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
PubChem CID10384925
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCc2ccccc2)OO1
InChIInChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1
InChIKeyRYNXSVDLWWRGRW-MXQSGTKOSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate (CID 10384925) is methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate is COC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCc2ccccc2)OO1.
What is the InChIKey of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The InChIKey is RYNXSVDLWWRGRW-MXQSGTKOSA-N. The full InChI is InChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1.
What are the key properties of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate has a molecular weight of 376.54 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate is sourced from PubChem (CID 10384925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).