[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate

C17H26O6 — CID 10616115

IUPAC[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@]12OC[C@H](O1)[C@@H]1[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]12C
InChIInChI=1S/C17H26O6/c1-9(2)17-16(6)12(11(23-17)8-21-17)10(22-14(16)19)7-20-13(18)15(3,4)5/h9-12H,7-8H2,1-6H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyTUSWQHREPTWUKV-XJSUSFSXSA-N
MW326.39 g/mol
LogP1.90
Rot. Bonds3

About [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate

[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10616115) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID10616115
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@]12OC[C@H](O1)[C@@H]1[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]12C
InChIInChI=1S/C17H26O6/c1-9(2)17-16(6)12(11(23-17)8-21-17)10(22-14(16)19)7-20-13(18)15(3,4)5/h9-12H,7-8H2,1-6H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyTUSWQHREPTWUKV-XJSUSFSXSA-N
XLogP1.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10929065
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 10394245
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10811118
[(2R)-2-[(4R,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
CID 25140842
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[(1S,2S,5S,7S)-7-(2,2-dimethylpropanoyloxy)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102475111

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate (CID 10616115) is [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate is CC(C)[C@]12OC[C@H](O1)[C@@H]1[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]12C.
What is the InChIKey of [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is TUSWQHREPTWUKV-XJSUSFSXSA-N. The full InChI is InChI=1S/C17H26O6/c1-9(2)17-16(6)12(11(23-17)8-21-17)10(22-14(16)19)7-20-13(18)15(3,4)5/h9-12H,7-8H2,1-6H3/t10-,11+,12+,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate?
[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 326.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10616115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).