4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate

C25H31NO6 — CID 75297863

IUPAC4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate
SMILESCN1CCC23c4c5ccc(OC(=O)CCC(=O)OC(C)(C)C)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C25H31NO6/c1-24(2,3)32-20(29)10-9-19(28)30-18-8-5-14-13-16-15-6-7-17(27)23-25(15,11-12-26(16)4)21(14)22(18)31-23/h5-8,15-17,23,27H,9-13H2,1-4H3
InChIKeyLQVFBQMFHGMAAN-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.52
Rot. Bonds4

About 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate

4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate (PubChem CID 75297863) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate
PubChem CID75297863
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate
SMILESCN1CCC23c4c5ccc(OC(=O)CCC(=O)OC(C)(C)C)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C25H31NO6/c1-24(2,3)32-20(29)10-9-19(28)30-18-8-5-14-13-16-15-6-7-17(27)23-25(15,11-12-26(16)4)21(14)22(18)31-23/h5-8,15-17,23,27H,9-13H2,1-4H3
InChIKeyLQVFBQMFHGMAAN-UHFFFAOYSA-N
XLogP2.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate with MolForge

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Related Compounds

[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trifluoroacetate
CID 162536701
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate
CID 175059541
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;benzoic acid
CID 67579554
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hypochlorous acid
CID 160702057

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate (CID 75297863) is 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate is CN1CCC23c4c5ccc(OC(=O)CCC(=O)OC(C)(C)C)c4OC2C(O)C=CC3C1C5.
What is the InChIKey of 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate?
The InChIKey is LQVFBQMFHGMAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-24(2,3)32-20(29)10-9-19(28)30-18-8-5-14-13-16-15-6-7-17(27)23-25(15,11-12-26(16)4)21(14)22(18)31-23/h5-8,15-17,23,27H,9-13H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate?
4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate has a molecular weight of 441.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) butanedioate is sourced from PubChem (CID 75297863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).