[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C24H27NO6 — CID 10002522

IUPAC[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@@]3(OC(C)=O)[C@H]1C5
InChIInChI=1S/C24H27NO6/c1-5-11-25-12-10-23-20-16-6-7-17(28-4)21(20)30-22(23)18(29-14(2)26)8-9-24(23,19(25)13-16)31-15(3)27/h5-9,18-19,22H,1,10-13H2,2-4H3/t18-,19+,22-,23-,24+/m0/s1
InChIKeyXHRNFAWSIWNZBG-VKJMTUIMSA-N
MW425.48 g/mol
LogP2.31
Rot. Bonds5

About [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 10002522) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID10002522
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@@]3(OC(C)=O)[C@H]1C5
InChIInChI=1S/C24H27NO6/c1-5-11-25-12-10-23-20-16-6-7-17(28-4)21(20)30-22(23)18(29-14(2)26)8-9-24(23,19(25)13-16)31-15(3)27/h5-9,18-19,22H,1,10-13H2,2-4H3/t18-,19+,22-,23-,24+/m0/s1
InChIKeyXHRNFAWSIWNZBG-VKJMTUIMSA-N
XLogP2.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Related Compounds

(9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 631837
[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 126968595
(4R,4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 155933339
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 69301001
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42631354
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 11111857
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266987
(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 131632944

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 10002522) is [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@@]3(OC(C)=O)[C@H]1C5.
What is the InChIKey of [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is XHRNFAWSIWNZBG-VKJMTUIMSA-N. The full InChI is InChI=1S/C24H27NO6/c1-5-11-25-12-10-23-20-16-6-7-17(28-4)21(20)30-22(23)18(29-14(2)26)8-9-24(23,19(25)13-16)31-15(3)27/h5-9,18-19,22H,1,10-13H2,2-4H3/t18-,19+,22-,23-,24+/m0/s1.
What are the key properties of [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 425.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7S,7aR,12bS)-4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 10002522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).