(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene

C33H51NO3S — CID 143934449

About (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene

(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene (PubChem CID 143934449) has the molecular formula C33H51NO3S and a molecular weight of 541.84 g/mol. Its IUPAC name is (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene.

Molecular Properties

• Compound Name: (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
• PubChem CID: 143934449
• Molecular Formula: C33H51NO3S
• Molecular Weight: 541.84 g/mol
• Exact Mass: 541.36
• IUPAC Name: (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
• SMILES: CC.CCc1ccccc1.COc1ccc(C)c2c1O[C@H]1C(OC)CCC3C(C)N(C)CCC231.SC1CC1
• InChI: InChI=1S/C20H29NO3.C8H10.C3H6S.C2H6/c1-12-6-8-15(22-4)18-17(12)20-10-11-21(3)13(2)14(20)7-9-16(23-5)19(20)24-18;1-2-8-6-4-3-5-7-8;4-3-1-2-3;1-2/h6,8,13-14,16,19H,7,9-11H2,1-5H3;3-7H,2H2,1H3;3-4H,1-2H2;1-2H3/t13?,14?,16?,19-,20?;;;/m0.../s1
• InChIKey: VBNJMXFCXSDYAM-PETAPWJXSA-N
• XLogP: 7.51
• TPSA: 30.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene?

The IUPAC name of (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene (CID 143934449) is (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene.

What is the SMILES notation for (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene?

The canonical SMILES for (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene is CC.CCc1ccccc1.COc1ccc(C)c2c1O[C@H]1C(OC)CCC3C(C)N(C)CCC231.SC1CC1.

What is the InChIKey of (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene?

The InChIKey is VBNJMXFCXSDYAM-PETAPWJXSA-N. The full InChI is InChI=1S/C20H29NO3.C8H10.C3H6S.C2H6/c1-12-6-8-15(22-4)18-17(12)20-10-11-21(3)13(2)14(20)7-9-16(23-5)19(20)24-18;1-2-8-6-4-3-5-7-8;4-3-1-2-3;1-2/h6,8,13-14,16,19H,7,9-11H2,1-5H3;3-7H,2H2,1H3;3-4H,1-2H2;1-2H3/t13?,14?,16?,19-,20?;;;/m0.../s1.

What are the key properties of (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene?

(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene has a molecular weight of 541.84 g/mol, XLogP of 7.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene is sourced from PubChem (CID 143934449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).