methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate

C19H28O5 — CID 44551700

IUPACmethyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1O[C@H](OC)[C@@H](C)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O5/c1-12-16(23-11-15-9-7-6-8-10-15)14(3)19(22-5)24-17(12)13(2)18(20)21-4/h6-10,12-14,16-17,19H,11H2,1-5H3/t12-,13+,14+,16+,17+,19+/m1/s1
InChIKeyPVENZOABNYKHBI-KLJOWAONSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds6

About methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate

methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate (PubChem CID 44551700) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate
PubChem CID44551700
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1O[C@H](OC)[C@@H](C)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O5/c1-12-16(23-11-15-9-7-6-8-10-15)14(3)19(22-5)24-17(12)13(2)18(20)21-4/h6-10,12-14,16-17,19H,11H2,1-5H3/t12-,13+,14+,16+,17+,19+/m1/s1
InChIKeyPVENZOABNYKHBI-KLJOWAONSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate with MolForge

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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 (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate (CID 44551700) is methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate is COC(=O)[C@@H](C)[C@H]1O[C@H](OC)[C@@H](C)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate?
The InChIKey is PVENZOABNYKHBI-KLJOWAONSA-N. The full InChI is InChI=1S/C19H28O5/c1-12-16(23-11-15-9-7-6-8-10-15)14(3)19(22-5)24-17(12)13(2)18(20)21-4/h6-10,12-14,16-17,19H,11H2,1-5H3/t12-,13+,14+,16+,17+,19+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate?
methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate has a molecular weight of 336.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate is sourced from PubChem (CID 44551700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).