4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one

C29H50O5 — CID 3081753

IUPAC4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
SMILESCC1=C(C)C2(OO)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC23OC3(C)C1=O
InChIInChI=1S/C29H50O5/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-26(7)18-19-28-27(8,33-28)25(30)23(5)24(6)29(28,32-26)34-31/h20-22,31H,9-19H2,1-8H3
InChIKeyFTDAVYLKBDZWCU-UHFFFAOYSA-N
MW478.71 g/mol
LogP7.63
Rot. Bonds13

About 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one

4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one (PubChem CID 3081753) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one.

Molecular Properties

Compound Name4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
PubChem CID3081753
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
SMILESCC1=C(C)C2(OO)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC23OC3(C)C1=O
InChIInChI=1S/C29H50O5/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-26(7)18-19-28-27(8,33-28)25(30)23(5)24(6)29(28,32-26)34-31/h20-22,31H,9-19H2,1-8H3
InChIKeyFTDAVYLKBDZWCU-UHFFFAOYSA-N
XLogP7.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 163043564
2,9-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
CID 53473638
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
CID 101431997
3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14753697
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
(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
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
CID 154968639

Frequently Asked Questions

What is the IUPAC name of 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one?
The IUPAC name of 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one (CID 3081753) is 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one.
What is the SMILES notation for 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one?
The canonical SMILES for 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one is CC1=C(C)C2(OO)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC23OC3(C)C1=O.
What is the InChIKey of 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one?
The InChIKey is FTDAVYLKBDZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O5/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-26(7)18-19-28-27(8,33-28)25(30)23(5)24(6)29(28,32-26)34-31/h20-22,31H,9-19H2,1-8H3.
What are the key properties of 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one?
4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one has a molecular weight of 478.71 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one is sourced from PubChem (CID 3081753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).