(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane

C25H39NO4 — CID 143747762

IUPAC(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
SMILESCC.COC1[C@@H]2Oc3c(O)ccc4c3C23CCNC(C4)C3C[C@@H]1C(C)(O)C(C)(C)C
InChIInChI=1S/C23H33NO4.C2H6/c1-21(2,3)22(4,26)14-11-13-15-10-12-6-7-16(25)19-17(12)23(13,8-9-24-15)20(28-19)18(14)27-5;1-2/h6-7,13-15,18,20,24-26H,8-11H2,1-5H3;1-2H3/t13?,14-,15?,18?,20-,22?,23?;/m0./s1
InChIKeyWLMFMJKAKHEHEJ-UHVIIAJXSA-N
MW417.59 g/mol
LogP3.78
Rot. Bonds2

About (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane

(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane (PubChem CID 143747762) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane.

Molecular Properties

Compound Name(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
PubChem CID143747762
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
SMILESCC.COC1[C@@H]2Oc3c(O)ccc4c3C23CCNC(C4)C3C[C@@H]1C(C)(O)C(C)(C)C
InChIInChI=1S/C23H33NO4.C2H6/c1-21(2,3)22(4,26)14-11-13-15-10-12-6-7-16(25)19-17(12)23(13,8-9-24-15)20(28-19)18(14)27-5;1-2/h6-7,13-15,18,20,24-26H,8-11H2,1-5H3;1-2H3/t13?,14-,15?,18?,20-,22?,23?;/m0./s1
InChIKeyWLMFMJKAKHEHEJ-UHVIIAJXSA-N
XLogP3.78
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane with MolForge

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Launch Full Analysis

Related Compounds

N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 71175479
(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648
(1S,2S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59439390
1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
CID 71012638
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118083842
[(4R,4aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 69414903
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88989068
7-ethyl-4a-ethynyl-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 91286002

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The IUPAC name of (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane (CID 143747762) is (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane.
What is the SMILES notation for (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The canonical SMILES for (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane is CC.COC1[C@@H]2Oc3c(O)ccc4c3C23CCNC(C4)C3C[C@@H]1C(C)(O)C(C)(C)C.
What is the InChIKey of (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The InChIKey is WLMFMJKAKHEHEJ-UHVIIAJXSA-N. The full InChI is InChI=1S/C23H33NO4.C2H6/c1-21(2,3)22(4,26)14-11-13-15-10-12-6-7-16(25)19-17(12)23(13,8-9-24-15)20(28-19)18(14)27-5;1-2/h6-7,13-15,18,20,24-26H,8-11H2,1-5H3;1-2H3/t13?,14-,15?,18?,20-,22?,23?;/m0./s1.
What are the key properties of (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane has a molecular weight of 417.59 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane is sourced from PubChem (CID 143747762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).