5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione

C39H44O8 — CID 162716959

IUPAC5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione
SMILESCC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C39H44O8/c1-22(2)21-25(29-35(45)38(3,4)37(47)39(5,6)36(29)46)28-32(42)30(26(40)19-17-23-13-9-7-10-14-23)34(44)31(33(28)43)27(41)20-18-24-15-11-8-12-16-24/h7-16,22,25,42-45H,17-21H2,1-6H3
InChIKeyVKAASNDTZSEIQQ-UHFFFAOYSA-N
MW640.77 g/mol
LogP7.58
Rot. Bonds12

About 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione

5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (PubChem CID 162716959) has the molecular formula C39H44O8 and a molecular weight of 640.77 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione
PubChem CID162716959
Molecular FormulaC39H44O8
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Name5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione
SMILESCC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C39H44O8/c1-22(2)21-25(29-35(45)38(3,4)37(47)39(5,6)36(29)46)28-32(42)30(26(40)19-17-23-13-9-7-10-14-23)34(44)31(33(28)43)27(41)20-18-24-15-11-8-12-16-24/h7-16,22,25,42-45H,17-21H2,1-6H3
InChIKeyVKAASNDTZSEIQQ-UHFFFAOYSA-N
XLogP7.58
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (CID 162716959) is 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione is CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(=O)CCc2ccccc2)c1O.
What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione?
The InChIKey is VKAASNDTZSEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O8/c1-22(2)21-25(29-35(45)38(3,4)37(47)39(5,6)36(29)46)28-32(42)30(26(40)19-17-23-13-9-7-10-14-23)34(44)31(33(28)43)27(41)20-18-24-15-11-8-12-16-24/h7-16,22,25,42-45H,17-21H2,1-6H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione?
5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione has a molecular weight of 640.77 g/mol, XLogP of 7.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 162716959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).