[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

C27H33NO3 — CID 7369252

IUPAC[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCc1ccc([C@@]2(CC(=O)OCCC[C@H](C#N)c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C27H33NO3/c1-21-11-13-24(14-12-21)27(15-17-31-26(2,3)20-27)18-25(29)30-16-7-10-23(19-28)22-8-5-4-6-9-22/h4-6,8-9,11-14,23H,7,10,15-18,20H2,1-3H3/t23-,27-/m1/s1
InChIKeyIBFLPBRJAUJAIW-YIXXDRMTSA-N
MW419.57 g/mol
LogP5.84
Rot. Bonds8

About [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate (PubChem CID 7369252) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate.

Molecular Properties

Compound Name[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
PubChem CID7369252
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCc1ccc([C@@]2(CC(=O)OCCC[C@H](C#N)c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C27H33NO3/c1-21-11-13-24(14-12-21)27(15-17-31-26(2,3)20-27)18-25(29)30-16-7-10-23(19-28)22-8-5-4-6-9-22/h4-6,8-9,11-14,23H,7,10,15-18,20H2,1-3H3/t23-,27-/m1/s1
InChIKeyIBFLPBRJAUJAIW-YIXXDRMTSA-N
XLogP5.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The IUPAC name of [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate (CID 7369252) is [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate.
What is the SMILES notation for [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The canonical SMILES for [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate is Cc1ccc([C@@]2(CC(=O)OCCC[C@H](C#N)c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The InChIKey is IBFLPBRJAUJAIW-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H33NO3/c1-21-11-13-24(14-12-21)27(15-17-31-26(2,3)20-27)18-25(29)30-16-7-10-23(19-28)22-8-5-4-6-9-22/h4-6,8-9,11-14,23H,7,10,15-18,20H2,1-3H3/t23-,27-/m1/s1.
What are the key properties of [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate has a molecular weight of 419.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate is sourced from PubChem (CID 7369252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).