(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal

C22H28O3 — CID 73352769

IUPAC(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCC=O)c1ccc(O)cc1
InChIInChI=1S/C22H28O3/c1-3-22(2,18-10-14-20(25)15-11-18)21(7-5-4-6-16-23)17-8-12-19(24)13-9-17/h8-16,21,24-25H,3-7H2,1-2H3/t21-,22+/m1/s1
InChIKeyZVCICJNXCQZGCU-YADHBBJMSA-N
MW340.46 g/mol
LogP5.31
Rot. Bonds9

About (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal

(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal (PubChem CID 73352769) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal.

Molecular Properties

Compound Name(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal
PubChem CID73352769
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCC=O)c1ccc(O)cc1
InChIInChI=1S/C22H28O3/c1-3-22(2,18-10-14-20(25)15-11-18)21(7-5-4-6-16-23)17-8-12-19(24)13-9-17/h8-16,21,24-25H,3-7H2,1-2H3/t21-,22+/m1/s1
InChIKeyZVCICJNXCQZGCU-YADHBBJMSA-N
XLogP5.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal?
The IUPAC name of (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal (CID 73352769) is (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal.
What is the SMILES notation for (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal?
The canonical SMILES for (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal is CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCC=O)c1ccc(O)cc1.
What is the InChIKey of (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal?
The InChIKey is ZVCICJNXCQZGCU-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-22(2,18-10-14-20(25)15-11-18)21(7-5-4-6-16-23)17-8-12-19(24)13-9-17/h8-16,21,24-25H,3-7H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal?
(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal has a molecular weight of 340.46 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal is sourced from PubChem (CID 73352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).