(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one

C15H22O5 — CID 16746018

IUPAC(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one
SMILESCOC(C[C@@H](O)CC(=O)COCc1ccccc1)OC
InChIInChI=1S/C15H22O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13,15-16H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyVRRQHLXPGPZWBF-ZDUSSCGKSA-N
MW282.34 g/mol
LogP1.53
Rot. Bonds10

About (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one

(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one (PubChem CID 16746018) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one
PubChem CID16746018
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one
SMILESCOC(C[C@@H](O)CC(=O)COCc1ccccc1)OC
InChIInChI=1S/C15H22O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13,15-16H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyVRRQHLXPGPZWBF-ZDUSSCGKSA-N
XLogP1.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The IUPAC name of (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one (CID 16746018) is (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one.
What is the SMILES notation for (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The canonical SMILES for (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one is COC(C[C@@H](O)CC(=O)COCc1ccccc1)OC.
What is the InChIKey of (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The InChIKey is VRRQHLXPGPZWBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13,15-16H,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
(4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one is sourced from PubChem (CID 16746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).