3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one

C27H40O6 — CID 11798209

IUPAC3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
SMILESC=CC[C@@H]1C[C@H](C(=O)CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C27H40O6/c1-6-10-21-18-25(33-27(4,5)30-21)24(28)14-13-22-17-23(32-26(2,3)31-22)15-16-29-19-20-11-8-7-9-12-20/h6-9,11-12,21-23,25H,1,10,13-19H2,2-5H3/t21-,22-,23+,25-/m1/s1
InChIKeyCAPMVMIEVNFGMW-AGDMDRQQSA-N
MW460.61 g/mol
LogP5.34
Rot. Bonds11

About 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one

3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one (PubChem CID 11798209) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
PubChem CID11798209
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
SMILESC=CC[C@@H]1C[C@H](C(=O)CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C27H40O6/c1-6-10-21-18-25(33-27(4,5)30-21)24(28)14-13-22-17-23(32-26(2,3)31-22)15-16-29-19-20-11-8-7-9-12-20/h6-9,11-12,21-23,25H,1,10,13-19H2,2-5H3/t21-,22-,23+,25-/m1/s1
InChIKeyCAPMVMIEVNFGMW-AGDMDRQQSA-N
XLogP5.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

Mls003107267
CID 320172
ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
CID 73355243
[(2R,3R,4aR,8R,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926709
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926806
(2R*,4R*)-5,10-Dioxo-2-phenyloxecan-4-yl acetate
CID 53299572
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
CID 10972824
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
1,1-Diethoxy-1-phenylpropan-2-one
CID 12570478
Methyl phenyl(tetrahydro-2h-pyran-2-yl-oxy)acetate
CID 13840735
methyl (2S)-2-(oxan-2-yloxy)-2-phenylacetate
CID 13840736
Methylenedioxyphenylacetone
CID 18332387
Dimethoxybenzyl ketone
CID 129829884

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one (CID 11798209) is 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one.
What is the SMILES notation for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The canonical SMILES for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one is C=CC[C@@H]1C[C@H](C(=O)CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The InChIKey is CAPMVMIEVNFGMW-AGDMDRQQSA-N. The full InChI is InChI=1S/C27H40O6/c1-6-10-21-18-25(33-27(4,5)30-21)24(28)14-13-22-17-23(32-26(2,3)31-22)15-16-29-19-20-11-8-7-9-12-20/h6-9,11-12,21-23,25H,1,10,13-19H2,2-5H3/t21-,22-,23+,25-/m1/s1.
What are the key properties of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one has a molecular weight of 460.61 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one is sourced from PubChem (CID 11798209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).