methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate

C17H24O4 — CID 11779106

IUPACmethyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C17H24O4/c1-11(2)16-12(3)14(10-15(18)19-4)20-17(21-16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3/t12-,14+,16-,17+/m0/s1
InChIKeyQPKKPPLZLUMNBZ-JSQNDZKTSA-N
MW292.38 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate

methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate (PubChem CID 11779106) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
PubChem CID11779106
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C17H24O4/c1-11(2)16-12(3)14(10-15(18)19-4)20-17(21-16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3/t12-,14+,16-,17+/m0/s1
InChIKeyQPKKPPLZLUMNBZ-JSQNDZKTSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Soraphen A
CID 5281897
7-(2,2-Dimethyl-4-phenyl-1,3-dioxan-5-yl)heptenoic acid
CID 6439002
(Z)-7-[(4S,5R)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 44374666
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
Ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2h-pyran-5-carboxylate
CID 185056
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
(2S,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297304
(2R,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297322
benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate
CID 53379620
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate (CID 11779106) is methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C.
What is the InChIKey of methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The InChIKey is QPKKPPLZLUMNBZ-JSQNDZKTSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)16-12(3)14(10-15(18)19-4)20-17(21-16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3/t12-,14+,16-,17+/m0/s1.
What are the key properties of methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate has a molecular weight of 292.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11779106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).