7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one

C31H42O5 — CID 145263348

IUPAC7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
SMILESCC(C)(C)CC(C)(C(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1)C(C)(C)C
InChIInChI=1S/C31H42O5/c1-29(2,3)20-31(7,30(4,5)6)27(33)16-14-23(32)19-35-24-15-13-22-17-25(21-11-9-8-10-12-21)28(34)36-26(22)18-24/h8-13,15,17-18,22-23,26,32H,14,16,19-20H2,1-7H3
InChIKeyDZEJEIIBWDGFSR-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.28
Rot. Bonds9

About 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one

7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one (PubChem CID 145263348) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
PubChem CID145263348
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
SMILESCC(C)(C)CC(C)(C(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1)C(C)(C)C
InChIInChI=1S/C31H42O5/c1-29(2,3)20-31(7,30(4,5)6)27(33)16-14-23(32)19-35-24-15-13-22-17-25(21-11-9-8-10-12-21)28(34)36-26(22)18-24/h8-13,15,17-18,22-23,26,32H,14,16,19-20H2,1-7H3
InChIKeyDZEJEIIBWDGFSR-UHFFFAOYSA-N
XLogP6.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one with MolForge

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Related Compounds

7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 126604946
[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
CID 126604902
7-(5,6-dihydroxy-10-methylundec-10-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one;7-(2-hydroxy-6-methylhept-6-enoxy)-3-[4-(5-hydroxypentoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 160544849
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-methylbutanoate
CID 155014091
3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
CID 126604927
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 166723667
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
CID 155064426
7-[5-[1-(2,2-dimethylpropyl)-2,2,3-trimethylcyclopropyl]-2-hydroxy-5-oxopentoxy]-3-phenyl-4a,8a-dihydrothiochromen-2-one
CID 166657630
[4,5-dihydroxy-8-(2-oxo-3-phenylchromen-7-yl)oxyoctyl] prop-2-enoate;7-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrothiochromen-2-one;7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 161442116
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 145263352
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
CID 155064425
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
CID 157237098

Frequently Asked Questions

What is the IUPAC name of 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The IUPAC name of 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one (CID 145263348) is 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one is CC(C)(C)CC(C)(C(=O)CCC(O)COC1=CC2OC(=O)C(c3ccccc3)=CC2C=C1)C(C)(C)C.
What is the InChIKey of 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
The InChIKey is DZEJEIIBWDGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-29(2,3)20-31(7,30(4,5)6)27(33)16-14-23(32)19-35-24-15-13-22-17-25(21-11-9-8-10-12-21)28(34)36-26(22)18-24/h8-13,15,17-18,22-23,26,32H,14,16,19-20H2,1-7H3.
What are the key properties of 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one?
7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one has a molecular weight of 494.67 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 145263348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).