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

C16H22O4 — CID 10062100

IUPACmethyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C(C)C)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C16H22O4/c1-11(2)14-9-13(10-15(17)18-3)19-16(20-14)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyJOHVYOGROITXII-YCPHGPKFSA-N
MW278.35 g/mol
LogP3.08
Rot. Bonds4

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

methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate (PubChem CID 10062100) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
PubChem CID10062100
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C(C)C)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C16H22O4/c1-11(2)14-9-13(10-15(17)18-3)19-16(20-14)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyJOHVYOGROITXII-YCPHGPKFSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate (CID 10062100) is methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](C(C)C)O[C@@H](c2ccccc2)O1.
What is the InChIKey of methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The InChIKey is JOHVYOGROITXII-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)14-9-13(10-15(17)18-3)19-16(20-14)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3/t13-,14+,16+/m1/s1.
What are the key properties of methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate has a molecular weight of 278.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10062100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).