methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate

C25H40O4 — CID 44585483

IUPACmethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCCCc2ccccc2)OO1
InChIInChI=1S/C25H40O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h9,12-13,16-17,21H,5-8,10-11,14-15,18-20H2,1-4H3/t21?,24-,25-/m0/s1
InChIKeyTWGPUNAPRZRUAG-MHKYCTGGSA-N
MW404.59 g/mol
LogP6.42
Rot. Bonds13

About methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate

methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate (PubChem CID 44585483) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate
PubChem CID44585483
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namemethyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCCCc2ccccc2)OO1
InChIInChI=1S/C25H40O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h9,12-13,16-17,21H,5-8,10-11,14-15,18-20H2,1-4H3/t21?,24-,25-/m0/s1
InChIKeyTWGPUNAPRZRUAG-MHKYCTGGSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.42
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-10-phenyldecyl)dioxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate (CID 44585483) is methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate is COC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCCCc2ccccc2)OO1.
What is the InChIKey of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate?
The InChIKey is TWGPUNAPRZRUAG-MHKYCTGGSA-N. The full InChI is InChI=1S/C25H40O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h9,12-13,16-17,21H,5-8,10-11,14-15,18-20H2,1-4H3/t21?,24-,25-/m0/s1.
What are the key properties of methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate?
methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetate has a molecular weight of 404.59 g/mol, XLogP of 6.42, 13 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-10-phenyldecyl)dioxolan-3-yl]acetate is sourced from PubChem (CID 44585483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).