diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate

C18H33O8P — CID 73352782

IUPACdiethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate
SMILESCCOP(=O)(OCC)OCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@]21[C@@H](OC)O3
InChIInChI=1S/C18H33O8P/c1-5-21-27(19,22-6-2)23-13-11-15-9-7-8-14-10-12-17(3)24-16(20-4)18(14,15)26-25-17/h14-16H,5-13H2,1-4H3/t14-,15+,16+,17+,18-/m1/s1
InChIKeyKLPBTXNWFSQLPT-RSJGLCBASA-N
MW408.43 g/mol
LogP4.19
Rot. Bonds9

About diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate

diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate (PubChem CID 73352782) has the molecular formula C18H33O8P and a molecular weight of 408.43 g/mol. Its IUPAC name is diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate
PubChem CID73352782
Molecular FormulaC18H33O8P
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Namediethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate
SMILESCCOP(=O)(OCC)OCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@]21[C@@H](OC)O3
InChIInChI=1S/C18H33O8P/c1-5-21-27(19,22-6-2)23-13-11-15-9-7-8-14-10-12-17(3)24-16(20-4)18(14,15)26-25-17/h14-16H,5-13H2,1-4H3/t14-,15+,16+,17+,18-/m1/s1
InChIKeyKLPBTXNWFSQLPT-RSJGLCBASA-N
XLogP4.19
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate?
The IUPAC name of diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate (CID 73352782) is diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate.
What is the SMILES notation for diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate?
The canonical SMILES for diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate is CCOP(=O)(OCC)OCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@]21[C@@H](OC)O3.
What is the InChIKey of diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate?
The InChIKey is KLPBTXNWFSQLPT-RSJGLCBASA-N. The full InChI is InChI=1S/C18H33O8P/c1-5-21-27(19,22-6-2)23-13-11-15-9-7-8-14-10-12-17(3)24-16(20-4)18(14,15)26-25-17/h14-16H,5-13H2,1-4H3/t14-,15+,16+,17+,18-/m1/s1.
What are the key properties of diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate?
diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate has a molecular weight of 408.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl phosphate is sourced from PubChem (CID 73352782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).