(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile

C34H57NO4 — CID 14757065

IUPAC(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile
SMILESCC1=CC(=O)C=C2CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@]12OO[C@@](C)(C#N)CC(C)C
InChIInChI=1S/C34H57NO4/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-19-32(8)20-18-30-22-31(36)21-29(7)34(30,37-32)39-38-33(9,24-35)23-26(3)4/h21-22,25-28H,10-20,23H2,1-9H3/t27-,28-,32-,33-,34-/m1/s1
InChIKeyNELJHVCUKUDFSB-GPTQCAHZSA-N
MW543.83 g/mol
LogP9.42
Rot. Bonds17

About (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile

(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile (PubChem CID 14757065) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile
PubChem CID14757065
Molecular FormulaC34H57NO4
Molecular Weight543.83 g/mol
Exact Mass543.43
IUPAC Name(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile
SMILESCC1=CC(=O)C=C2CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@]12OO[C@@](C)(C#N)CC(C)C
InChIInChI=1S/C34H57NO4/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-19-32(8)20-18-30-22-31(36)21-29(7)34(30,37-32)39-38-33(9,24-35)23-26(3)4/h21-22,25-28H,10-20,23H2,1-9H3/t27-,28-,32-,33-,34-/m1/s1
InChIKeyNELJHVCUKUDFSB-GPTQCAHZSA-N
XLogP9.42
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile with MolForge

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Related Compounds

5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
CID 53473638
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile
CID 138534201
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
CID 101431997
2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate
CID 144728153
[(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 58771202
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 163043564
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
CID 155713428
CID 101027078
CID 101027078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile?
The IUPAC name of (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile (CID 14757065) is (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile.
What is the SMILES notation for (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile?
The canonical SMILES for (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile is CC1=CC(=O)C=C2CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@]12OO[C@@](C)(C#N)CC(C)C.
What is the InChIKey of (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile?
The InChIKey is NELJHVCUKUDFSB-GPTQCAHZSA-N. The full InChI is InChI=1S/C34H57NO4/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-19-32(8)20-18-30-22-31(36)21-29(7)34(30,37-32)39-38-33(9,24-35)23-26(3)4/h21-22,25-28H,10-20,23H2,1-9H3/t27-,28-,32-,33-,34-/m1/s1.
What are the key properties of (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile?
(2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile has a molecular weight of 543.83 g/mol, XLogP of 9.42, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,8aR)-2,8-dimethyl-6-oxo-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-8a-yl]peroxy]-2,4-dimethylpentanenitrile is sourced from PubChem (CID 14757065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).