(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

C35H45NO4S — CID 144875278

About (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

(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 (PubChem CID 144875278) has the molecular formula C35H45NO4S and a molecular weight of 575.82 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 144875278
• Molecular Formula: C35H45NO4S
• Molecular Weight: 575.82 g/mol
• Exact Mass: 575.31
• IUPAC Name: (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
• SMILES: CC.COc1ccc2c3c1O[C@H]1C(OC)[C@@](C)(COCc4cc5ccccc5s4)CC4C(C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C33H39NO4S.C2H6/c1-32(19-37-18-23-14-21-6-4-5-7-27(21)39-23)16-24-25-15-22-10-11-26(35-2)29-28(22)33(24,31(38-29)30(32)36-3)12-13-34(25)17-20-8-9-20;1-2/h4-7,10-11,14,20,24-25,30-31H,8-9,12-13,15-19H2,1-3H3;1-2H3/t24?,25?,30?,31-,32+,33-;/m0./s1
• InChIKey: KPAVNVYLGBWMBV-OCYGZNHQSA-N
• XLogP: 7.23
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.82
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC.COc1ccc2c3c1O[C@H]1C(OC)[C@@](C)(COCc4cc5ccccc5s4)CC4C(C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of (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?

The InChIKey is KPAVNVYLGBWMBV-OCYGZNHQSA-N. The full InChI is InChI=1S/C33H39NO4S.C2H6/c1-32(19-37-18-23-14-21-6-4-5-7-27(21)39-23)16-24-25-15-22-10-11-26(35-2)29-28(22)33(24,31(38-29)30(32)36-3)12-13-34(25)17-20-8-9-20;1-2/h4-7,10-11,14,20,24-25,30-31H,8-9,12-13,15-19H2,1-3H3;1-2H3/t24?,25?,30?,31-,32+,33-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 575.82 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 144875278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).