[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate

C22H32O7 — CID 10716394

IUPAC[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@@]13C
InChIInChI=1S/C22H32O7/c1-10-6-13(24)17-11(2)9-27-22(5)16(28-12(3)23)7-15(25)21(4,26)8-14-18(10)19(17)20(22)29-14/h6,11,14-20,25-26H,7-9H2,1-5H3/t11-,14-,15+,16+,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyLQWJYPVUEOEETL-GFLKERTHSA-N
MW408.49 g/mol
LogP1.39
Rot. Bonds1

About [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate

[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate (PubChem CID 10716394) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate
PubChem CID10716394
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@@]13C
InChIInChI=1S/C22H32O7/c1-10-6-13(24)17-11(2)9-27-22(5)16(28-12(3)23)7-15(25)21(4,26)8-14-18(10)19(17)20(22)29-14/h6,11,14-20,25-26H,7-9H2,1-5H3/t11-,14-,15+,16+,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyLQWJYPVUEOEETL-GFLKERTHSA-N
XLogP1.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate?
The IUPAC name of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate (CID 10716394) is [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate?
The canonical SMILES for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate is CC(=O)O[C@@H]1C[C@@H](O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@@]13C.
What is the InChIKey of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate?
The InChIKey is LQWJYPVUEOEETL-GFLKERTHSA-N. The full InChI is InChI=1S/C22H32O7/c1-10-6-13(24)17-11(2)9-27-22(5)16(28-12(3)23)7-15(25)21(4,26)8-14-18(10)19(17)20(22)29-14/h6,11,14-20,25-26H,7-9H2,1-5H3/t11-,14-,15+,16+,17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate?
[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12-yl] acetate is sourced from PubChem (CID 10716394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).