[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate

C17H24O6 — CID 11438712

IUPAC[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@@H]4C[C@]4(C)CC[C@]3(CO)[C@]1(C)C2=O
InChIInChI=1S/C17H24O6/c1-8(19)22-14-10(20)11-12(21)16(14,3)17(7-18)5-4-15(2)6-9(15)13(17)23-11/h9-11,13-14,18,20H,4-7H2,1-3H3/t9-,10-,11+,13+,14+,15-,16+,17+/m0/s1
InChIKeyYJPXBEYGHKFONN-BBUHLFHCSA-N
MW324.37 g/mol
LogP0.43
Rot. Bonds2

About [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate

[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate (PubChem CID 11438712) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate
PubChem CID11438712
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@@H]4C[C@]4(C)CC[C@]3(CO)[C@]1(C)C2=O
InChIInChI=1S/C17H24O6/c1-8(19)22-14-10(20)11-12(21)16(14,3)17(7-18)5-4-15(2)6-9(15)13(17)23-11/h9-11,13-14,18,20H,4-7H2,1-3H3/t9-,10-,11+,13+,14+,15-,16+,17+/m0/s1
InChIKeyYJPXBEYGHKFONN-BBUHLFHCSA-N
XLogP0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 14274910
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate
CID 162876844
[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 10967227
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1S,2S,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 5284397
[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
CID 73235291
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
CID 10982732
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate?
The IUPAC name of [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate (CID 11438712) is [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate?
The canonical SMILES for [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@@H]4C[C@]4(C)CC[C@]3(CO)[C@]1(C)C2=O.
What is the InChIKey of [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate?
The InChIKey is YJPXBEYGHKFONN-BBUHLFHCSA-N. The full InChI is InChI=1S/C17H24O6/c1-8(19)22-14-10(20)11-12(21)16(14,3)17(7-18)5-4-15(2)6-9(15)13(17)23-11/h9-11,13-14,18,20H,4-7H2,1-3H3/t9-,10-,11+,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate?
[(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate has a molecular weight of 324.37 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,8R,10R,11R,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate is sourced from PubChem (CID 11438712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).