3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

C30H39BrO6 — CID 11606645

IUPAC3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C(O)C(C)(C)C(=O)O)cc1Br)O2
InChIInChI=1S/C30H39BrO6/c1-17(2)12-14-35-25-18(3)19(4)26-22(20(25)5)11-13-30(8,37-26)16-36-24-10-9-21(15-23(24)31)27(32)29(6,7)28(33)34/h9-10,12,15,27,32H,11,13-14,16H2,1-8H3,(H,33,34)
InChIKeyDFXDUPVYGZOUSR-UHFFFAOYSA-N
MW575.54 g/mol
LogP7.03
Rot. Bonds9

About 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 11606645) has the molecular formula C30H39BrO6 and a molecular weight of 575.54 g/mol. Its IUPAC name is 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID11606645
Molecular FormulaC30H39BrO6
Molecular Weight575.54 g/mol
Exact Mass574.19
IUPAC Name3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C(O)C(C)(C)C(=O)O)cc1Br)O2
InChIInChI=1S/C30H39BrO6/c1-17(2)12-14-35-25-18(3)19(4)26-22(20(25)5)11-13-30(8,37-26)16-36-24-10-9-21(15-23(24)31)27(32)29(6,7)28(33)34/h9-10,12,15,27,32H,11,13-14,16H2,1-8H3,(H,33,34)
InChIKeyDFXDUPVYGZOUSR-UHFFFAOYSA-N
XLogP7.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid (CID 11606645) is 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid is CC(C)=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C(O)C(C)(C)C(=O)O)cc1Br)O2.
What is the InChIKey of 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is DFXDUPVYGZOUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrO6/c1-17(2)12-14-35-25-18(3)19(4)26-22(20(25)5)11-13-30(8,37-26)16-36-24-10-9-21(15-23(24)31)27(32)29(6,7)28(33)34/h9-10,12,15,27,32H,11,13-14,16H2,1-8H3,(H,33,34).
What are the key properties of 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 575.54 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11606645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).