(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid

C21H24O4 — CID 11267811

IUPAC(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid
SMILESC=C[C@@H](OCc1ccccc1)[C@@H](CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24O4/c1-2-19(24-15-17-9-5-3-6-10-17)20(13-14-21(22)23)25-16-18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2,(H,22,23)/t19-,20-/m1/s1
InChIKeyQQLDKTWVPFLFOM-WOJBJXKFSA-N
MW340.42 g/mol
LogP4.21
Rot. Bonds11

About (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid

(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid (PubChem CID 11267811) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid.

Molecular Properties

Compound Name(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid
PubChem CID11267811
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid
SMILESC=C[C@@H](OCc1ccccc1)[C@@H](CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24O4/c1-2-19(24-15-17-9-5-3-6-10-17)20(13-14-21(22)23)25-16-18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2,(H,22,23)/t19-,20-/m1/s1
InChIKeyQQLDKTWVPFLFOM-WOJBJXKFSA-N
XLogP4.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid?
The IUPAC name of (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid (CID 11267811) is (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid.
What is the SMILES notation for (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid?
The canonical SMILES for (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid is C=C[C@@H](OCc1ccccc1)[C@@H](CCC(=O)O)OCc1ccccc1.
What is the InChIKey of (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid?
The InChIKey is QQLDKTWVPFLFOM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-19(24-15-17-9-5-3-6-10-17)20(13-14-21(22)23)25-16-18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2,(H,22,23)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid?
(4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis(phenylmethoxy)hept-6-enoic acid is sourced from PubChem (CID 11267811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).