(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione

C13H14O5 — CID 59819056

IUPAC(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)[C@H](COCc2ccccc2)OC1=O
InChIInChI=1S/C13H14O5/c1-9-12(14)18-11(13(15)17-9)8-16-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1
InChIKeyBJUHVQXYPKQGSY-UMJHXOGRSA-N
MW250.25 g/mol
LogP1.06
Rot. Bonds4

About (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione

(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione (PubChem CID 59819056) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
PubChem CID59819056
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)[C@H](COCc2ccccc2)OC1=O
InChIInChI=1S/C13H14O5/c1-9-12(14)18-11(13(15)17-9)8-16-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1
InChIKeyBJUHVQXYPKQGSY-UMJHXOGRSA-N
XLogP1.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
ethane;phenylmethoxymethylbenzene
CID 90943549
(4S,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The IUPAC name of (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione (CID 59819056) is (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione is CC1OC(=O)[C@H](COCc2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The InChIKey is BJUHVQXYPKQGSY-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H14O5/c1-9-12(14)18-11(13(15)17-9)8-16-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1.
What are the key properties of (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione has a molecular weight of 250.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 59819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).