9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

C21H27NO5 — CID 123702106

IUPAC9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
SMILESCOc1c(C)cc2c3c1OC1C4(CCC5(O)C(C2)N(C)CCC315)OCCO4
InChIInChI=1S/C21H27NO5/c1-12-10-13-11-14-20(23)4-5-21(25-8-9-26-21)18-19(20,6-7-22(14)2)15(13)17(27-18)16(12)24-3/h10,14,18,23H,4-9,11H2,1-3H3
InChIKeySSESIJIJSZXULY-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.53
Rot. Bonds1

About 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (PubChem CID 123702106) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

Molecular Properties

Compound Name9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
PubChem CID123702106
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
SMILESCOc1c(C)cc2c3c1OC1C4(CCC5(O)C(C2)N(C)CCC315)OCCO4
InChIInChI=1S/C21H27NO5/c1-12-10-13-11-14-20(23)4-5-21(25-8-9-26-21)18-19(20,6-7-22(14)2)15(13)17(27-18)16(12)24-3/h10,14,18,23H,4-9,11H2,1-3H3
InChIKeySSESIJIJSZXULY-UHFFFAOYSA-N
XLogP1.53
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol with MolForge

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Related Compounds

(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(4'R,4'aS,7'aR,12'bS)-10'-chloro-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 177430124
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(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
(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
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162
(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine-3,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;[2-(hydroxymethyl)cyclohexyl]methanol
CID 157180338
[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate
CID 70505195
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135314490
(4'R,12'bS)-4'a-hydroxy-3'-prop-2-enylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
CID 56598958
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721

Frequently Asked Questions

What is the IUPAC name of 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The IUPAC name of 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (CID 123702106) is 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.
What is the SMILES notation for 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The canonical SMILES for 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is COc1c(C)cc2c3c1OC1C4(CCC5(O)C(C2)N(C)CCC315)OCCO4.
What is the InChIKey of 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The InChIKey is SSESIJIJSZXULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12-10-13-11-14-20(23)4-5-21(25-8-9-26-21)18-19(20,6-7-22(14)2)15(13)17(27-18)16(12)24-3/h10,14,18,23H,4-9,11H2,1-3H3.
What are the key properties of 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol has a molecular weight of 373.45 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-methoxy-3',10'-dimethylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is sourced from PubChem (CID 123702106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).