(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one

C14H16O4 — CID 11195983

IUPAC(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one
SMILESC/C1=C/C(=O)[C@H]([C@H](O)c2ccccc2)OCCO1
InChIInChI=1S/C14H16O4/c1-10-9-12(15)14(18-8-7-17-10)13(16)11-5-3-2-4-6-11/h2-6,9,13-14,16H,7-8H2,1H3/b10-9-/t13-,14-/m1/s1
InChIKeyWWLUKLFJGMVWKD-YWOVDUEISA-N
MW248.28 g/mol
LogP1.61
Rot. Bonds2

About (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one

(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one (PubChem CID 11195983) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one.

Molecular Properties

Compound Name(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one
PubChem CID11195983
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one
SMILESC/C1=C/C(=O)[C@H]([C@H](O)c2ccccc2)OCCO1
InChIInChI=1S/C14H16O4/c1-10-9-12(15)14(18-8-7-17-10)13(16)11-5-3-2-4-6-11/h2-6,9,13-14,16H,7-8H2,1H3/b10-9-/t13-,14-/m1/s1
InChIKeyWWLUKLFJGMVWKD-YWOVDUEISA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(S)-hydroxy(phenyl)methyl]-4-methyl-2H-furan-5-one
CID 134943158
4-benzyl-2-[hydroxy(phenyl)methyl]morpholin-3-one;ethane
CID 142864924
3,4-dihydro-1H-isochromen-1-yl(phenyl)methanol
CID 15526486
1,4-dioxan-2-yl(phenyl)methanol
CID 62803674
(3R)-3-[(S)-hydroxy(phenyl)methyl]-2,2,6,6-tetramethyloxan-4-one
CID 135014214
(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one
CID 102090853
(2S)-2-[(R)-hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)-2H-furan-5-one
CID 177478809
(5S)-5-[(R)-hydroxy(phenyl)methyl]oxolan-2-one
CID 11229284
ethyl 5-[hydroxy(phenyl)methyl]-2-oxooxolane-3-carboxylate
CID 101462180
(6R,7R,15R)-15-[(R)-hydroxy(phenyl)methyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10712713
[(1R)-1-(1,3-dioxolan-2-yl)ethyl] 2,2-diphenylacetate
CID 132941328
(R)-morpholin-2-yl(phenyl)methanol
CID 69108289

Frequently Asked Questions

What is the IUPAC name of (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one?
The IUPAC name of (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one (CID 11195983) is (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one.
What is the SMILES notation for (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one?
The canonical SMILES for (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one is C/C1=C/C(=O)[C@H]([C@H](O)c2ccccc2)OCCO1.
What is the InChIKey of (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one?
The InChIKey is WWLUKLFJGMVWKD-YWOVDUEISA-N. The full InChI is InChI=1S/C14H16O4/c1-10-9-12(15)14(18-8-7-17-10)13(16)11-5-3-2-4-6-11/h2-6,9,13-14,16H,7-8H2,1H3/b10-9-/t13-,14-/m1/s1.
What are the key properties of (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one?
(5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one has a molecular weight of 248.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7Z)-5-[(R)-hydroxy(phenyl)methyl]-8-methyl-2,3-dihydro-1,4-dioxocin-6-one is sourced from PubChem (CID 11195983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).