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

C15H22O5 — CID 16745985

IUPAC(4S)-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-/m1/s1
InChIKeyVRRQHLXPGPZWBF-CYBMUJFWSA-N
MW282.34 g/mol
LogP1.53
Rot. Bonds10

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

(4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one (PubChem CID 16745985) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one
PubChem CID16745985
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(4S)-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-/m1/s1
InChIKeyVRRQHLXPGPZWBF-CYBMUJFWSA-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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Related Compounds

Butanedioic acid, hydroxy-, 4-(phenylmethyl) ester, (S)-
CID 3050318
(+)-(R,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746754
(-)-(S)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746756
(+)-(S)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746757
(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747741
(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747742
(2S,6R)-6-(hydroxymethyl)-2-phenylmethoxy-2H-pyran-5-one
CID 137653700
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
benzyl (2R,3S)-2-methyl-3-hydroxybutanoate
CID 440386
(+)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 16745981
(-)-(2S,5S)-2-Benzyloxy-5-hydroxy-7,7-dimethoxy-heptan-3-one
CID 16745968
(-)-(R)-1-Benzyloxy-4-hydroxy-6,6-dimethoxy-hexan-2-one
CID 16746018

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The IUPAC name of (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one (CID 16745985) is (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The canonical SMILES for (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one is COC(C[C@H](O)CC(=O)COCc1ccccc1)OC.
What is the InChIKey of (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
The InChIKey is VRRQHLXPGPZWBF-CYBMUJFWSA-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-/m1/s1.
What are the key properties of (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one?
(4S)-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 (4S)-4-hydroxy-6,6-dimethoxy-1-phenylmethoxyhexan-2-one is sourced from PubChem (CID 16745985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).