[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate

C14H18O7 — CID 11087810

IUPAC[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@]2(C)[C@H]1[C@@H]1OC(=O)O[C@@H]12
InChIInChI=1S/C14H18O7/c1-13(2,3)10(15)18-5-6-7-8-9(21-12(17)20-8)14(7,4)11(16)19-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1
InChIKeyWIZVMBFQEWZVOP-CRGDGGKYSA-N
MW298.29 g/mol
LogP1.04
Rot. Bonds2

About [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate

[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11087810) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID11087810
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@]2(C)[C@H]1[C@@H]1OC(=O)O[C@@H]12
InChIInChI=1S/C14H18O7/c1-13(2,3)10(15)18-5-6-7-8-9(21-12(17)20-8)14(7,4)11(16)19-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1
InChIKeyWIZVMBFQEWZVOP-CRGDGGKYSA-N
XLogP1.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749394
Rjzvafmwwhxnjr-ywahftaisa-
CID 14378365
Rjzvafmwwhxnjr-nwbjouoxsa-
CID 14378366
[(1R,2S,3S,6R,7S)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
CID 54763830
[(1S,2R,3S,6S,7R)-5-oxo-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-yl]methyl 2,2-dimethylpropanoate
CID 54763832
(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101237644
trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
CID 167191440
cis-methyl (1S,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
CID 167192085
(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10891381
[(1S,2R,6S,7S,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 11109287
(1S,2R,4R,5R)-4-[(R)-ethoxy-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl]-2-methyl-3,6-dioxabicyclo[3.2.1]octan-7-one
CID 11120457
(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
CID 11229353

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (CID 11087810) is [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@]2(C)[C@H]1[C@@H]1OC(=O)O[C@@H]12.
What is the InChIKey of [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WIZVMBFQEWZVOP-CRGDGGKYSA-N. The full InChI is InChI=1S/C14H18O7/c1-13(2,3)10(15)18-5-6-7-8-9(21-12(17)20-8)14(7,4)11(16)19-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1.
What are the key properties of [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
[(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,8S)-1-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11087810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).