1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone

C12H14O5 — CID 11139163

IUPAC1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H]3O[C@@H]4O[C@@H]5O[C@](C)(O3)[C@H]1[C@@H]5[C@H]42
InChIInChI=1S/C12H14O5/c1-3(13)4-5-6-7-8(4)12(2)16-10(5)14-9(6)15-11(7)17-12/h4-11H,1-2H3/t4-,5+,6-,7+,8-,9-,10+,11-,12+/m1/s1
InChIKeyGIAAPUGBZPILGY-IJVVWVSMSA-N
MW238.24 g/mol
LogP0.49
Rot. Bonds1

About 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone

1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone (PubChem CID 11139163) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone
PubChem CID11139163
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H]3O[C@@H]4O[C@@H]5O[C@](C)(O3)[C@H]1[C@@H]5[C@H]42
InChIInChI=1S/C12H14O5/c1-3(13)4-5-6-7-8(4)12(2)16-10(5)14-9(6)15-11(7)17-12/h4-11H,1-2H3/t4-,5+,6-,7+,8-,9-,10+,11-,12+/m1/s1
InChIKeyGIAAPUGBZPILGY-IJVVWVSMSA-N
XLogP0.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone with MolForge

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Related Compounds

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CID 98557283
[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate
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1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone
CID 101357476
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CID 178011626
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(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone?
The IUPAC name of 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone (CID 11139163) is 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone is CC(=O)[C@@H]1[C@@H]2[C@H]3O[C@@H]4O[C@@H]5O[C@](C)(O3)[C@H]1[C@@H]5[C@H]42.
What is the InChIKey of 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone?
The InChIKey is GIAAPUGBZPILGY-IJVVWVSMSA-N. The full InChI is InChI=1S/C12H14O5/c1-3(13)4-5-6-7-8(4)12(2)16-10(5)14-9(6)15-11(7)17-12/h4-11H,1-2H3/t4-,5+,6-,7+,8-,9-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone?
1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone has a molecular weight of 238.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R,5R,6S,7R,9S,11R)-7-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-5-yl]ethanone is sourced from PubChem (CID 11139163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).