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

C24H34O8 — CID 15922613

IUPAC[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=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/C24H34O8/c1-11-7-15(27)19-12(2)10-29-24(6)18(31-14(4)26)8-17(30-13(3)25)23(5,28)9-16-20(11)21(19)22(24)32-16/h7,12,16-22,28H,8-10H2,1-6H3/t12-,16-,17+,18+,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyYIAHINSGOBHTRP-CYCJQZIMSA-N
MW450.53 g/mol
LogP1.96
Rot. Bonds2

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

[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate (PubChem CID 15922613) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate
PubChem CID15922613
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=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/C24H34O8/c1-11-7-15(27)19-12(2)10-29-24(6)18(31-14(4)26)8-17(30-13(3)25)23(5,28)9-16-20(11)21(19)22(24)32-16/h7,12,16-22,28H,8-10H2,1-6H3/t12-,16-,17+,18+,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyYIAHINSGOBHTRP-CYCJQZIMSA-N
XLogP1.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-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)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate?
The IUPAC name of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate (CID 15922613) is [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate?
The canonical SMILES for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate is CC(=O)O[C@@H]1C[C@@H](OC(C)=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)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate?
The InChIKey is YIAHINSGOBHTRP-CYCJQZIMSA-N. The full InChI is InChI=1S/C24H34O8/c1-11-7-15(27)19-12(2)10-29-24(6)18(31-14(4)26)8-17(30-13(3)25)23(5,28)9-16-20(11)21(19)22(24)32-16/h7,12,16-22,28H,8-10H2,1-6H3/t12-,16-,17+,18+,19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate?
[(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12-acetyloxy-15-hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-14-yl] acetate is sourced from PubChem (CID 15922613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).