[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C12H14O9 — CID 11738171

IUPAC[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C12H14O9/c1-4(13)17-7-8(18-5(2)14)10(19-6(3)15)12-20-9(7)11(16)21-12/h7-10,12H,1-3H3/t7-,8-,9-,10+,12-/m0/s1
InChIKeyQXBOEABOTCVRRP-GBVMLCMLSA-N
MW302.24 g/mol
LogP-0.94
Rot. Bonds3

About [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 11738171) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID11738171
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C12H14O9/c1-4(13)17-7-8(18-5(2)14)10(19-6(3)15)12-20-9(7)11(16)21-12/h7-10,12H,1-3H3/t7-,8-,9-,10+,12-/m0/s1
InChIKeyQXBOEABOTCVRRP-GBVMLCMLSA-N
XLogP-0.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

Ethyl beta-D-glucuronide
CID 18392195
Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
Mannuronic acid lactone
CID 55250378
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
(1S,3R,4R,5S,8S)-3,4,8-trihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
CID 101719890
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
CID 162888423
methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 162892440
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
CID 162913163

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 11738171) is [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is QXBOEABOTCVRRP-GBVMLCMLSA-N. The full InChI is InChI=1S/C12H14O9/c1-4(13)17-7-8(18-5(2)14)10(19-6(3)15)12-20-9(7)11(16)21-12/h7-10,12H,1-3H3/t7-,8-,9-,10+,12-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 302.24 g/mol, XLogP of -0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 11738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).