ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate

C16H22O9 — CID 58620377

IUPACethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C16H22O9/c1-5-21-16(20)12-11-14(12)25-10(6-22-7(2)17)13(23-8(3)18)15(11)24-9(4)19/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13-,14?,15-/m1/s1
InChIKeyKNQJTZVYXRCBJQ-GVFUXKCCSA-N
MW358.34 g/mol
LogP-0.01
Rot. Bonds6

About ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate

ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 58620377) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID58620377
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Nameethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C16H22O9/c1-5-21-16(20)12-11-14(12)25-10(6-22-7(2)17)13(23-8(3)18)15(11)24-9(4)19/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13-,14?,15-/m1/s1
InChIKeyKNQJTZVYXRCBJQ-GVFUXKCCSA-N
XLogP-0.01
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-1,5,7-triacetyloxy-4-fluoro-3-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 164025743
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate
CID 134969981
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
[4,5-Diacetoxy-6-(2-oxopropyl)tetrahydropyran-3-yl]acetic acid, ethyl ester
CID 540700
(4aR,6R,9aS)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
CID 11481278
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
Heptadecyl 4,5-di(octadecanoyloxy)-6-(octadecanoyloxymethyl)oxane-3-carboxylate
CID 53797448

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 58620377) is ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@H]1C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]21.
What is the InChIKey of ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is KNQJTZVYXRCBJQ-GVFUXKCCSA-N. The full InChI is InChI=1S/C16H22O9/c1-5-21-16(20)12-11-14(12)25-10(6-22-7(2)17)13(23-8(3)18)15(11)24-9(4)19/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13-,14?,15-/m1/s1.
What are the key properties of ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 358.34 g/mol, XLogP of -0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R,6S,7R)-4,5-diacetyloxy-3-(acetyloxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 58620377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).