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

C32H36O7 — CID 11649475

IUPACethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O7/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/h5-19,28-31H,4,20-22H2,1-3H3/t28-,29+,30-,31-/m1/s1
InChIKeyPOZGMZPFNPAVIS-YXOGWZJSSA-N
MW532.63 g/mol
LogP5.57
Rot. Bonds12

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

ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate (PubChem CID 11649475) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate
PubChem CID11649475
Molecular FormulaC32H36O7
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Nameethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O7/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/h5-19,28-31H,4,20-22H2,1-3H3/t28-,29+,30-,31-/m1/s1
InChIKeyPOZGMZPFNPAVIS-YXOGWZJSSA-N
XLogP5.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
(2S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440822
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440827
(2R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440828
(2S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440829
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate (CID 11649475) is ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)c2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate?
The InChIKey is POZGMZPFNPAVIS-YXOGWZJSSA-N. The full InChI is InChI=1S/C32H36O7/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/h5-19,28-31H,4,20-22H2,1-3H3/t28-,29+,30-,31-/m1/s1.
What are the key properties of ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate?
ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate has a molecular weight of 532.63 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate is sourced from PubChem (CID 11649475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).