ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate

C32H38O7 — CID 11720766

IUPACethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-4-35-27(34)20-26(33)29-30(37-22-24-16-10-6-11-17-24)31(39-32(2,3)38-29)28(25-18-12-7-13-19-25)36-21-23-14-8-5-9-15-23/h5-19,26,28-31,33H,4,20-22H2,1-3H3/t26-,28-,29+,30-,31-/m1/s1
InChIKeyWWPIYYDALRXUCI-OVFXHNNVSA-N
MW534.65 g/mol
LogP5.36
Rot. Bonds12

About ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate

ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate (PubChem CID 11720766) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
PubChem CID11720766
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Nameethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-4-35-27(34)20-26(33)29-30(37-22-24-16-10-6-11-17-24)31(39-32(2,3)38-29)28(25-18-12-7-13-19-25)36-21-23-14-8-5-9-15-23/h5-19,26,28-31,33H,4,20-22H2,1-3H3/t26-,28-,29+,30-,31-/m1/s1
InChIKeyWWPIYYDALRXUCI-OVFXHNNVSA-N
XLogP5.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone
CID 11027029
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
CID 11454381
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate (CID 11720766) is ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate is CCOC(=O)C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate?
The InChIKey is WWPIYYDALRXUCI-OVFXHNNVSA-N. The full InChI is InChI=1S/C32H38O7/c1-4-35-27(34)20-26(33)29-30(37-22-24-16-10-6-11-17-24)31(39-32(2,3)38-29)28(25-18-12-7-13-19-25)36-21-23-14-8-5-9-15-23/h5-19,26,28-31,33H,4,20-22H2,1-3H3/t26-,28-,29+,30-,31-/m1/s1.
What are the key properties of ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate?
ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate has a molecular weight of 534.65 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 11720766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).