(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol

C20H34O3 — CID 46229532

IUPAC(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol
SMILESCCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-10-13-19(16-21)20(22)14-15-23-17-18-11-8-7-9-12-18/h7-9,11-12,19-22H,2-6,10,13-17H2,1H3/t19-,20-/m1/s1
InChIKeyQRMOODFJQAFZPW-WOJBJXKFSA-N
MW322.49 g/mol
LogP4.31
Rot. Bonds14

About (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol

(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol (PubChem CID 46229532) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol
PubChem CID46229532
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol
SMILESCCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-10-13-19(16-21)20(22)14-15-23-17-18-11-8-7-9-12-18/h7-9,11-12,19-22H,2-6,10,13-17H2,1H3/t19-,20-/m1/s1
InChIKeyQRMOODFJQAFZPW-WOJBJXKFSA-N
XLogP4.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol?
The IUPAC name of (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol (CID 46229532) is (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol?
The canonical SMILES for (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol is CCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol?
The InChIKey is QRMOODFJQAFZPW-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-10-13-19(16-21)20(22)14-15-23-17-18-11-8-7-9-12-18/h7-9,11-12,19-22H,2-6,10,13-17H2,1H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol?
(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol has a molecular weight of 322.49 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol is sourced from PubChem (CID 46229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).