diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate

C22H28O9 — CID 171573846

IUPACdiethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate
SMILESCC#C[C@@]1(O)[C@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C22H28O9/c1-4-12-21(27)16(31-18(24)17(21)23)14-30-22(19(25)28-5-2,20(26)29-6-3)13-15-10-8-7-9-11-15/h7-11,16-18,23-24,27H,5-6,13-14H2,1-3H3/t16-,17-,18?,21+/m0/s1
InChIKeyVGDDSRZVVAUTHR-HJRJXYFPSA-N
MW436.46 g/mol
LogP-0.06
Rot. Bonds9

About diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate (PubChem CID 171573846) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate
PubChem CID171573846
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Namediethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate
SMILESCC#C[C@@]1(O)[C@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C22H28O9/c1-4-12-21(27)16(31-18(24)17(21)23)14-30-22(19(25)28-5-2,20(26)29-6-3)13-15-10-8-7-9-11-15/h7-11,16-18,23-24,27H,5-6,13-14H2,1-3H3/t16-,17-,18?,21+/m0/s1
InChIKeyVGDDSRZVVAUTHR-HJRJXYFPSA-N
XLogP-0.06
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate
CID 146276746
diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate
CID 146276717
diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 146276545
diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate
CID 146276868
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 160824899
ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 159220813
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276818
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
CID 146276582
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate
CID 151512036

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate (CID 171573846) is diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate is CC#C[C@@]1(O)[C@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O.
What is the InChIKey of diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate?
The InChIKey is VGDDSRZVVAUTHR-HJRJXYFPSA-N. The full InChI is InChI=1S/C22H28O9/c1-4-12-21(27)16(31-18(24)17(21)23)14-30-22(19(25)28-5-2,20(26)29-6-3)13-15-10-8-7-9-11-15/h7-11,16-18,23-24,27H,5-6,13-14H2,1-3H3/t16-,17-,18?,21+/m0/s1.
What are the key properties of diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate?
diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 436.46 g/mol, XLogP of -0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 171573846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).