4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C35H52O8 — CID 162716958

IUPAC4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCC(=O)c1c(O)c(C(=O)CCCCCC)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIInChI=1S/C35H52O8/c1-9-11-13-15-17-22(36)26-28(38)24(29(39)27(30(26)40)23(37)18-16-14-12-10-2)21(19-20(3)4)25-31(41)34(5,6)33(43)35(7,8)32(25)42/h20-21,38-41H,9-19H2,1-8H3
InChIKeyURWSJJQGDDEVBU-UHFFFAOYSA-N
MW600.79 g/mol
LogP8.26
Rot. Bonds16

About 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 162716958) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID162716958
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCC(=O)c1c(O)c(C(=O)CCCCCC)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIInChI=1S/C35H52O8/c1-9-11-13-15-17-22(36)26-28(38)24(29(39)27(30(26)40)23(37)18-16-14-12-10-2)21(19-20(3)4)25-31(41)34(5,6)33(43)35(7,8)32(25)42/h20-21,38-41H,9-19H2,1-8H3
InChIKeyURWSJJQGDDEVBU-UHFFFAOYSA-N
XLogP8.26
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

4-[1-[3-hexanoyl-2,4,6-trihydroxy-5-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 46237764
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
CID 42600341
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 167370279
2-methylhexadecan-4-one
CID 63411798
butane-2,3-diol;octanoic acid
CID 174697206
3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
CID 614022
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
CID 25111940

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 162716958) is 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CCCCCCC(=O)c1c(O)c(C(=O)CCCCCC)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O.
What is the InChIKey of 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is URWSJJQGDDEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O8/c1-9-11-13-15-17-22(36)26-28(38)24(29(39)27(30(26)40)23(37)18-16-14-12-10-2)21(19-20(3)4)25-31(41)34(5,6)33(43)35(7,8)32(25)42/h20-21,38-41H,9-19H2,1-8H3.
What are the key properties of 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 600.79 g/mol, XLogP of 8.26, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-di(heptanoyl)-2,4,6-trihydroxyphenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 162716958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).