methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate

C27H40O4 — CID 44585433

IUPACmethyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@@](C)(CC(C)CCCC/C=C/CC/C=C\c2ccccc2)OO1
InChIInChI=1S/C27H40O4/c1-23(20-26(2)22-27(3,31-30-26)21-25(28)29-4)16-12-9-7-5-6-8-10-13-17-24-18-14-11-15-19-24/h5-6,11,13-15,17-19,23H,7-10,12,16,20-22H2,1-4H3/b6-5+,17-13-/t23?,26-,27-/m1/s1
InChIKeyWRRKXRPXPWHLPK-XISWDUHISA-N
MW428.61 g/mol
LogP7.06
Rot. Bonds13

About methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate

methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate (PubChem CID 44585433) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate
PubChem CID44585433
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Namemethyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@@](C)(CC(C)CCCC/C=C/CC/C=C\c2ccccc2)OO1
InChIInChI=1S/C27H40O4/c1-23(20-26(2)22-27(3,31-30-26)21-25(28)29-4)16-12-9-7-5-6-8-10-13-17-24-18-14-11-15-19-24/h5-6,11,13-15,17-19,23H,7-10,12,16,20-22H2,1-4H3/b6-5+,17-13-/t23?,26-,27-/m1/s1
InChIKeyWRRKXRPXPWHLPK-XISWDUHISA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate (CID 44585433) is methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate is COC(=O)C[C@]1(C)C[C@@](C)(CC(C)CCCC/C=C/CC/C=C\c2ccccc2)OO1.
What is the InChIKey of methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate?
The InChIKey is WRRKXRPXPWHLPK-XISWDUHISA-N. The full InChI is InChI=1S/C27H40O4/c1-23(20-26(2)22-27(3,31-30-26)21-25(28)29-4)16-12-9-7-5-6-8-10-13-17-24-18-14-11-15-19-24/h5-6,11,13-15,17-19,23H,7-10,12,16,20-22H2,1-4H3/b6-5+,17-13-/t23?,26-,27-/m1/s1.
What are the key properties of methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate?
methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate has a molecular weight of 428.61 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate is sourced from PubChem (CID 44585433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).