(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one

C21H24O4 — CID 10593258

IUPAC(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
SMILESCC1(C)O[C@@H](COCc2ccccc2)C(=O)[C@H](Cc2ccccc2)O1
InChIInChI=1S/C21H24O4/c1-21(2)24-18(13-16-9-5-3-6-10-16)20(22)19(25-21)15-23-14-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyZRYYTQZNWJPYQU-OALUTQOASA-N
MW340.42 g/mol
LogP3.54
Rot. Bonds6

About (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one

(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one (PubChem CID 10593258) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
PubChem CID10593258
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
SMILESCC1(C)O[C@@H](COCc2ccccc2)C(=O)[C@H](Cc2ccccc2)O1
InChIInChI=1S/C21H24O4/c1-21(2)24-18(13-16-9-5-3-6-10-16)20(22)19(25-21)15-23-14-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyZRYYTQZNWJPYQU-OALUTQOASA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The IUPAC name of (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one (CID 10593258) is (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one.
What is the SMILES notation for (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The canonical SMILES for (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one is CC1(C)O[C@@H](COCc2ccccc2)C(=O)[C@H](Cc2ccccc2)O1.
What is the InChIKey of (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The InChIKey is ZRYYTQZNWJPYQU-OALUTQOASA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2)24-18(13-16-9-5-3-6-10-16)20(22)19(25-21)15-23-14-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one?
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one has a molecular weight of 340.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one is sourced from PubChem (CID 10593258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).