(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane

C30H41NO5 — CID 144875271

IUPAC(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
SMILESCC.COC1[C@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)C3C[C@]1(C)COCc1ccoc1
InChIInChI=1S/C28H35NO5.C2H6/c1-27(16-33-15-18-7-10-32-14-18)12-20-21-11-19-5-6-22(30)24-23(19)28(20,26(34-24)25(27)31-2)8-9-29(21)13-17-3-4-17;1-2/h5-7,10,14,17,20-21,25-26,30H,3-4,8-9,11-13,15-16H2,1-2H3;1-2H3/t20?,21?,25?,26-,27-,28?;/m1./s1
InChIKeyRXTBKSUXEWRWAO-KGAYNLNWSA-N
MW495.66 g/mol
LogP5.31
Rot. Bonds7

About (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane

(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane (PubChem CID 144875271) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane.

Molecular Properties

Compound Name(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
PubChem CID144875271
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
SMILESCC.COC1[C@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)C3C[C@]1(C)COCc1ccoc1
InChIInChI=1S/C28H35NO5.C2H6/c1-27(16-33-15-18-7-10-32-14-18)12-20-21-11-19-5-6-22(30)24-23(19)28(20,26(34-24)25(27)31-2)8-9-29(21)13-17-3-4-17;1-2/h5-7,10,14,17,20-21,25-26,30H,3-4,8-9,11-13,15-16H2,1-2H3;1-2H3/t20?,21?,25?,26-,27-,28?;/m1./s1
InChIKeyRXTBKSUXEWRWAO-KGAYNLNWSA-N
XLogP5.31
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7aR,12bS)-6-(1-benzothiophen-2-ylmethoxymethyl)-3-(cyclopropylmethyl)-7,9-dimethoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;ethane
CID 144875278
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(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,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
(2R)-11-(cyclopropylmethyl)-15-[3-(furan-3-ylmethoxy)propyl]-5-methoxy-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene
CID 144875283
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 59934018
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol
CID 144507569
(4R,4aR,7aS,12bR)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 98474902
(1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol
CID 130251879

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The IUPAC name of (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane (CID 144875271) is (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane.
What is the SMILES notation for (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The canonical SMILES for (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane is CC.COC1[C@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)C3C[C@]1(C)COCc1ccoc1.
What is the InChIKey of (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
The InChIKey is RXTBKSUXEWRWAO-KGAYNLNWSA-N. The full InChI is InChI=1S/C28H35NO5.C2H6/c1-27(16-33-15-18-7-10-32-14-18)12-20-21-11-19-5-6-22(30)24-23(19)28(20,26(34-24)25(27)31-2)8-9-29(21)13-17-3-4-17;1-2/h5-7,10,14,17,20-21,25-26,30H,3-4,8-9,11-13,15-16H2,1-2H3;1-2H3/t20?,21?,25?,26-,27-,28?;/m1./s1.
What are the key properties of (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane?
(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane has a molecular weight of 495.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane is sourced from PubChem (CID 144875271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).