(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

C27H29NO3 — CID 10525926

About (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (PubChem CID 10525926) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.

Molecular Properties

• Compound Name: (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
• PubChem CID: 10525926
• Molecular Formula: C27H29NO3
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
• SMILES: COc1ccc2c3c1O[C@H]1C(=O)[C@@]4(CCc5ccccc5C4)C[C@H]4[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C27H29NO3/c1-28-12-11-27-19-15-26(10-9-16-5-3-4-6-18(16)14-26)24(29)25(27)31-23-21(30-2)8-7-17(22(23)27)13-20(19)28/h3-8,19-20,25H,9-15H2,1-2H3/t19-,20+,25-,26+,27-/m0/s1
• InChIKey: SKAUVVUQZYSFQA-YJHFSHLRSA-N
• XLogP: 3.72
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The IUPAC name of (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (CID 10525926) is (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.

What is the SMILES notation for (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The canonical SMILES for (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is COc1ccc2c3c1O[C@H]1C(=O)[C@@]4(CCc5ccccc5C4)C[C@H]4[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The InChIKey is SKAUVVUQZYSFQA-YJHFSHLRSA-N. The full InChI is InChI=1S/C27H29NO3/c1-28-12-11-27-19-15-26(10-9-16-5-3-4-6-18(16)14-26)24(29)25(27)31-23-21(30-2)8-7-17(22(23)27)13-20(19)28/h3-8,19-20,25H,9-15H2,1-2H3/t19-,20+,25-,26+,27-/m0/s1.

What are the key properties of (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one has a molecular weight of 415.53 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is sourced from PubChem (CID 10525926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).