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

C27H37NO4 — CID 91286002

IUPAC7-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
SMILESC#CC12CC(C(C)(O)C(C)(C)C)C(CC)(OC)C3Oc4c(O)ccc5c4C31CCNC2C5
InChIInChI=1S/C27H37NO4/c1-8-25-15-18(24(6,30)23(3,4)5)27(9-2,31-7)22-26(25)12-13-28-19(25)14-16-10-11-17(29)21(32-22)20(16)26/h1,10-11,18-19,22,28-30H,9,12-15H2,2-7H3
InChIKeyNTYIREJJRZFRBY-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.54
Rot. Bonds3

About 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

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 (PubChem CID 91286002) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID91286002
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name7-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
SMILESC#CC12CC(C(C)(O)C(C)(C)C)C(CC)(OC)C3Oc4c(O)ccc5c4C31CCNC2C5
InChIInChI=1S/C27H37NO4/c1-8-25-15-18(24(6,30)23(3,4)5)27(9-2,31-7)22-26(25)12-13-28-19(25)14-16-10-11-17(29)21(32-22)20(16)26/h1,10-11,18-19,22,28-30H,9,12-15H2,2-7H3
InChIKeyNTYIREJJRZFRBY-UHFFFAOYSA-N
XLogP3.54
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 67701940
(1S,2S,8R,16R,17R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 162100810
(1S,2S,8R,16R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 140843917
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-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 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-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 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-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 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-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 135867691
11-hydroxy-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-triene-5-carbonitrile
CID 59866312
16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59866305
(2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane
CID 161207515
(2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC12CC(C(C)(O)C(C)(C)C)C(CC)(OC)C3Oc4c(O)ccc5c4C31CCNC2C5.
What is the InChIKey of 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?
The InChIKey is NTYIREJJRZFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-8-25-15-18(24(6,30)23(3,4)5)27(9-2,31-7)22-26(25)12-13-28-19(25)14-16-10-11-17(29)21(32-22)20(16)26/h1,10-11,18-19,22,28-30H,9,12-15H2,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 439.60 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91286002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).