ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate

C20H28O11 — CID 10599396

IUPACethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OCC
InChIInChI=1S/C20H28O11/c1-7-26-20(25)10(2)8-15-17(28-12(4)22)19(30-14(6)24)18(29-13(5)23)16(31-15)9-27-11(3)21/h15-19H,2,7-9H2,1,3-6H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyXKZREKYPHCDIGI-ZSXDVEMLSA-N
MW444.43 g/mol
LogP0.62
Rot. Bonds9

About ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate

ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate (PubChem CID 10599396) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate
PubChem CID10599396
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Nameethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OCC
InChIInChI=1S/C20H28O11/c1-7-26-20(25)10(2)8-15-17(28-12(4)22)19(30-14(6)24)18(29-13(5)23)16(31-15)9-27-11(3)21/h15-19H,2,7-9H2,1,3-6H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyXKZREKYPHCDIGI-ZSXDVEMLSA-N
XLogP0.62
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate (CID 10599396) is ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate is C=C(C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The InChIKey is XKZREKYPHCDIGI-ZSXDVEMLSA-N. The full InChI is InChI=1S/C20H28O11/c1-7-26-20(25)10(2)8-15-17(28-12(4)22)19(30-14(6)24)18(29-13(5)23)16(31-15)9-27-11(3)21/h15-19H,2,7-9H2,1,3-6H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate?
ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate has a molecular weight of 444.43 g/mol, XLogP of 0.62, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 10599396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).