(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone

C15H20O5 — CID 101348867

IUPAC(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)[C@@H](O)[C@H]2CCC[C@@H](CO)O2)cc1
InChIInChI=1S/C15H20O5/c1-19-11-7-5-10(6-8-11)14(17)15(18)13-4-2-3-12(9-16)20-13/h5-8,12-13,15-16,18H,2-4,9H2,1H3/t12-,13+,15-/m0/s1
InChIKeyTZQCNJFCFMQRKP-GUTXKFCHSA-N
MW280.32 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone

(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 101348867) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID101348867
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)[C@@H](O)[C@H]2CCC[C@@H](CO)O2)cc1
InChIInChI=1S/C15H20O5/c1-19-11-7-5-10(6-8-11)14(17)15(18)13-4-2-3-12(9-16)20-13/h5-8,12-13,15-16,18H,2-4,9H2,1H3/t12-,13+,15-/m0/s1
InChIKeyTZQCNJFCFMQRKP-GUTXKFCHSA-N
XLogP1.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798905
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
CID 102440764
2-[4-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 62024780
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
N-cyclobutyl-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 102866210
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 107228031
2-(cyclopentylmethylsulfonyl)-1-(4-methoxyphenyl)propan-1-one
CID 64636607
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
CID 101399645
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone (CID 101348867) is (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)[C@@H](O)[C@H]2CCC[C@@H](CO)O2)cc1.
What is the InChIKey of (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is TZQCNJFCFMQRKP-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-11-7-5-10(6-8-11)14(17)15(18)13-4-2-3-12(9-16)20-13/h5-8,12-13,15-16,18H,2-4,9H2,1H3/t12-,13+,15-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone?
(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 280.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 101348867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).