[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate

C22H32O6 — CID 102586908

IUPAC[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H]3[C@]45CO[C@H](C[C@H]4O)C(C)(C)[C@H]5[C@@H]4OC(C)(C)O[C@@H]4[C@]31C2
InChIInChI=1S/C22H32O6/c1-11(23)26-20-7-6-12-21-10-25-14(8-13(21)24)18(2,3)16(21)15-17(22(12,20)9-20)28-19(4,5)27-15/h12-17,24H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,17-,20-,21+,22-/m0/s1
InChIKeyPGWJAAUOYZNQFX-KEXLGDBYSA-N
MW392.49 g/mol
LogP2.41
Rot. Bonds1

About [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate

[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate (PubChem CID 102586908) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate
PubChem CID102586908
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H]3[C@]45CO[C@H](C[C@H]4O)C(C)(C)[C@H]5[C@@H]4OC(C)(C)O[C@@H]4[C@]31C2
InChIInChI=1S/C22H32O6/c1-11(23)26-20-7-6-12-21-10-25-14(8-13(21)24)18(2,3)16(21)15-17(22(12,20)9-20)28-19(4,5)27-15/h12-17,24H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,17-,20-,21+,22-/m0/s1
InChIKeyPGWJAAUOYZNQFX-KEXLGDBYSA-N
XLogP2.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate with MolForge

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Related Compounds

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(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate
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[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
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[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
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[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate?
The IUPAC name of [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate (CID 102586908) is [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate?
The canonical SMILES for [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate is CC(=O)O[C@]12CC[C@H]3[C@]45CO[C@H](C[C@H]4O)C(C)(C)[C@H]5[C@@H]4OC(C)(C)O[C@@H]4[C@]31C2.
What is the InChIKey of [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate?
The InChIKey is PGWJAAUOYZNQFX-KEXLGDBYSA-N. The full InChI is InChI=1S/C22H32O6/c1-11(23)26-20-7-6-12-21-10-25-14(8-13(21)24)18(2,3)16(21)15-17(22(12,20)9-20)28-19(4,5)27-15/h12-17,24H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,17-,20-,21+,22-/m0/s1.
What are the key properties of [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate?
[(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7S,8R,12S,13R,15R,18R)-18-hydroxy-10,10,14,14-tetramethyl-9,11,16-trioxahexacyclo[13.2.2.01,13.02,7.05,7.08,12]nonadecan-5-yl] acetate is sourced from PubChem (CID 102586908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).