(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one

C16H24O5 — CID 16745968

IUPAC(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one
SMILESCOC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14,16-17H,9-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyHHPHPIWOADJUBY-GXTWGEPZSA-N
MW296.36 g/mol
LogP1.92
Rot. Bonds10

About (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one

(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one (PubChem CID 16745968) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one
PubChem CID16745968
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one
SMILESCOC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14,16-17H,9-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyHHPHPIWOADJUBY-GXTWGEPZSA-N
XLogP1.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.92
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 (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one (CID 16745968) is (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one is COC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC.
What is the InChIKey of (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one?
The InChIKey is HHPHPIWOADJUBY-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14,16-17H,9-11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one?
(2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one has a molecular weight of 296.36 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-hydroxy-7,7-dimethoxy-2-phenylmethoxyheptan-3-one is sourced from PubChem (CID 16745968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).