[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate

C34H44O9 — CID 11180916

IUPAC[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@H](OCc4ccccc4)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C34H44O9/c1-23(35)38-22-32-27(40-24(2)36)14-15-29-30(41-32)18-33-34(3,43-29)19-31(39-21-26-12-8-5-9-13-26)28(42-33)16-17-37-20-25-10-6-4-7-11-25/h4-13,27-33H,14-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-/m0/s1
InChIKeyOCMDRJIWVJPFMT-OFQJRSHVSA-N
MW596.72 g/mol
LogP4.93
Rot. Bonds11

About [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate

[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate (PubChem CID 11180916) has the molecular formula C34H44O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
PubChem CID11180916
Molecular FormulaC34H44O9
Molecular Weight596.72 g/mol
Exact Mass596.30
IUPAC Name[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@H](OCc4ccccc4)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C34H44O9/c1-23(35)38-22-32-27(40-24(2)36)14-15-29-30(41-32)18-33-34(3,43-29)19-31(39-21-26-12-8-5-9-13-26)28(42-33)16-17-37-20-25-10-6-4-7-11-25/h4-13,27-33H,14-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-/m0/s1
InChIKeyOCMDRJIWVJPFMT-OFQJRSHVSA-N
XLogP4.93
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate (CID 11180916) is [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate.
What is the SMILES notation for [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The canonical SMILES for [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@H](OCc4ccccc4)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The InChIKey is OCMDRJIWVJPFMT-OFQJRSHVSA-N. The full InChI is InChI=1S/C34H44O9/c1-23(35)38-22-32-27(40-24(2)36)14-15-29-30(41-32)18-33-34(3,43-29)19-31(39-21-26-12-8-5-9-13-26)28(42-33)16-17-37-20-25-10-6-4-7-11-25/h4-13,27-33H,14-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-/m0/s1.
What are the key properties of [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate has a molecular weight of 596.72 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate is sourced from PubChem (CID 11180916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).