(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]

C22H27NO4 — CID 88989127

IUPAC(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
SMILESC=CCN1CC[C@@]23c4c5ccc(OC)c4OC2C2(CC[C@@H]3[C@@H]1C5)OCCO2
InChIInChI=1S/C22H27NO4/c1-3-9-23-10-8-21-15-6-7-22(25-11-12-26-22)20(21)27-19-17(24-2)5-4-14(18(19)21)13-16(15)23/h3-5,15-16,20H,1,6-13H2,2H3/t15-,16+,20?,21-/m1/s1
InChIKeyPCRNQBJAIHZGQP-VOIHQZKESA-N
MW369.46 g/mol
LogP2.66
Rot. Bonds3

About (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]

(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] (PubChem CID 88989127) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
PubChem CID88989127
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
SMILESC=CCN1CC[C@@]23c4c5ccc(OC)c4OC2C2(CC[C@@H]3[C@@H]1C5)OCCO2
InChIInChI=1S/C22H27NO4/c1-3-9-23-10-8-21-15-6-7-22(25-11-12-26-22)20(21)27-19-17(24-2)5-4-14(18(19)21)13-16(15)23/h3-5,15-16,20H,1,6-13H2,2H3/t15-,16+,20?,21-/m1/s1
InChIKeyPCRNQBJAIHZGQP-VOIHQZKESA-N
XLogP2.66
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] with MolForge

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Related Compounds

(4R,7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 122498168
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461
(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol
CID 161353019
(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,12bS)-9-methoxy-3,4'-dimethylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane];(4R,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane];(4R,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane];(4'R,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;(4R,12bS)-9-methoxy-3,4',5'-trimethylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 163762196
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(4'S,12'bR)-9'-methoxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135158155
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]?
The IUPAC name of (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] (CID 88989127) is (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane].
What is the SMILES notation for (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]?
The canonical SMILES for (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] is C=CCN1CC[C@@]23c4c5ccc(OC)c4OC2C2(CC[C@@H]3[C@@H]1C5)OCCO2.
What is the InChIKey of (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]?
The InChIKey is PCRNQBJAIHZGQP-VOIHQZKESA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-9-23-10-8-21-15-6-7-22(25-11-12-26-22)20(21)27-19-17(24-2)5-4-14(18(19)21)13-16(15)23/h3-5,15-16,20H,1,6-13H2,2H3/t15-,16+,20?,21-/m1/s1.
What are the key properties of (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]?
(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] has a molecular weight of 369.46 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane] is sourced from PubChem (CID 88989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).