tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate

C27H38NO5P — CID 147851319

IUPACtert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
SMILESCN1CC[C@]23c4c5c(CCC(=O)OC(C)(C)C)cc(O)c4O[C@H]2[C@](C)(P(C)(C)=O)C=CC3[C@H]1C5
InChIInChI=1S/C27H38NO5P/c1-25(2,3)33-21(30)9-8-16-14-20(29)23-22-17(16)15-19-18-10-11-26(4,34(6,7)31)24(32-23)27(18,22)12-13-28(19)5/h10-11,14,18-19,24,29H,8-9,12-13,15H2,1-7H3/t18?,19-,24+,26-,27+/m1/s1
InChIKeyHUWLDFAIYSQZNQ-CEXWIZQOSA-N
MW487.58 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate

tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate (PubChem CID 147851319) has the molecular formula C27H38NO5P and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
PubChem CID147851319
Molecular FormulaC27H38NO5P
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
SMILESCN1CC[C@]23c4c5c(CCC(=O)OC(C)(C)C)cc(O)c4O[C@H]2[C@](C)(P(C)(C)=O)C=CC3[C@H]1C5
InChIInChI=1S/C27H38NO5P/c1-25(2,3)33-21(30)9-8-16-14-20(29)23-22-17(16)15-19-18-10-11-26(4,34(6,7)31)24(32-23)27(18,22)12-13-28(19)5/h10-11,14,18-19,24,29H,8-9,12-13,15H2,1-7H3/t18?,19-,24+,26-,27+/m1/s1
InChIKeyHUWLDFAIYSQZNQ-CEXWIZQOSA-N
XLogP4.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate (CID 147851319) is tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate is CN1CC[C@]23c4c5c(CCC(=O)OC(C)(C)C)cc(O)c4O[C@H]2[C@](C)(P(C)(C)=O)C=CC3[C@H]1C5.
What is the InChIKey of tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate?
The InChIKey is HUWLDFAIYSQZNQ-CEXWIZQOSA-N. The full InChI is InChI=1S/C27H38NO5P/c1-25(2,3)33-21(30)9-8-16-14-20(29)23-22-17(16)15-19-18-10-11-26(4,34(6,7)31)24(32-23)27(18,22)12-13-28(19)5/h10-11,14,18-19,24,29H,8-9,12-13,15H2,1-7H3/t18?,19-,24+,26-,27+/m1/s1.
What are the key properties of tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate?
tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate has a molecular weight of 487.58 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate is sourced from PubChem (CID 147851319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).