ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C20H30O10 — CID 11037384

IUPACethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C\[C@H]1OC(C)(C)O[C@H]1[C@H](OC(C)=O)[C@H]1COC(C)(C)O1)OC(C)=O
InChIInChI=1S/C20H30O10/c1-8-24-18(23)14(26-11(2)21)9-13-17(30-20(6,7)28-13)16(27-12(3)22)15-10-25-19(4,5)29-15/h9,13,15-17H,8,10H2,1-7H3/b14-9+/t13-,15-,16-,17-/m1/s1
InChIKeyFOFRXHAQYSQARO-GCCAGIKASA-N
MW430.45 g/mol
LogP1.60
Rot. Bonds7

About ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11037384) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11037384
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Nameethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C\[C@H]1OC(C)(C)O[C@H]1[C@H](OC(C)=O)[C@H]1COC(C)(C)O1)OC(C)=O
InChIInChI=1S/C20H30O10/c1-8-24-18(23)14(26-11(2)21)9-13-17(30-20(6,7)28-13)16(27-12(3)22)15-10-25-19(4,5)29-15/h9,13,15-17H,8,10H2,1-7H3/b14-9+/t13-,15-,16-,17-/m1/s1
InChIKeyFOFRXHAQYSQARO-GCCAGIKASA-N
XLogP1.60
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (5R,9R)-9-ethoxy-1,6-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 10611086
methyl (2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11066998
methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2R,3S,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 23249272
ethyl (E)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472097
ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472098
ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 162537158
Methyl-3,4,6-tri-O-methyl-2-O-(methylester-2,3-di-O-methyl-4-deoxybetal-threo-hex-4-enopyranosyl uronic acid)alphad-glucopyranoside
CID 6421209
Methyl-2,3,6-tri-O-methyl-4-O-(methylester-2,3-di-O-methyl-4-deoxybetal-threo-hex-4-enopyranosyl uronic acid)alphad-glucopyranoside
CID 6426173
Methyl-2,4,6-tri-O-methyl-3-O-(methylester-2,3-di-O-methyl-4-deoxybetal-threo-hex-4-enopyranosyl uronic acid)alphad-glucopyranoside
CID 6426176
Methyl-2,3,4-tri-O-methyl-6-O-(methylester-2,3-di-O-methyl-4-deoxybetal-threo-hex-4-enopyranosyl uronic acid)alphad-glucopyranoside
CID 91697235
Methyl-methylester-2-O-methyl-3-O-(2,3,4,6-tetra-O-methylbetad-glucopyranosyl)-4-deoxybetal-threo-hex-4-enopyranosid uronic acid
CID 91719368
Methyl-methylester-3-O-methyl-2-O-(2,3,4,6-tetra-O-methylbetad-glucopyranosyl)-4-deoxybetal-threo-hex-4-enopyranosid uronic acid
CID 91739455

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11037384) is ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C(=C\[C@H]1OC(C)(C)O[C@H]1[C@H](OC(C)=O)[C@H]1COC(C)(C)O1)OC(C)=O.
What is the InChIKey of ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is FOFRXHAQYSQARO-GCCAGIKASA-N. The full InChI is InChI=1S/C20H30O10/c1-8-24-18(23)14(26-11(2)21)9-13-17(30-20(6,7)28-13)16(27-12(3)22)15-10-25-19(4,5)29-15/h9,13,15-17H,8,10H2,1-7H3/b14-9+/t13-,15-,16-,17-/m1/s1.
What are the key properties of ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 430.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11037384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).