[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate

C23H30O4 — CID 73346709

IUPAC[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOC(C)=O)c1ccc(O)cc1
InChIInChI=1S/C23H30O4/c1-4-23(3,19-10-14-21(26)15-11-19)22(7-5-6-16-27-17(2)24)18-8-12-20(25)13-9-18/h8-15,22,25-26H,4-7,16H2,1-3H3/t22-,23+/m1/s1
InChIKeyVJMUIHCTJFCJTH-PKTZIBPZSA-N
MW370.49 g/mol
LogP5.28
Rot. Bonds9

About [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate

[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate (PubChem CID 73346709) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate.

Molecular Properties

Compound Name[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate
PubChem CID73346709
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOC(C)=O)c1ccc(O)cc1
InChIInChI=1S/C23H30O4/c1-4-23(3,19-10-14-21(26)15-11-19)22(7-5-6-16-27-17(2)24)18-8-12-20(25)13-9-18/h8-15,22,25-26H,4-7,16H2,1-3H3/t22-,23+/m1/s1
InChIKeyVJMUIHCTJFCJTH-PKTZIBPZSA-N
XLogP5.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate?
The IUPAC name of [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate (CID 73346709) is [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate.
What is the SMILES notation for [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate?
The canonical SMILES for [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate is CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOC(C)=O)c1ccc(O)cc1.
What is the InChIKey of [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate?
The InChIKey is VJMUIHCTJFCJTH-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H30O4/c1-4-23(3,19-10-14-21(26)15-11-19)22(7-5-6-16-27-17(2)24)18-8-12-20(25)13-9-18/h8-15,22,25-26H,4-7,16H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate?
[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate has a molecular weight of 370.49 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate is sourced from PubChem (CID 73346709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).