(4S,4aR,6R,7aR,12bS)-9-hydroxy-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

C26H27NO3 — CID 15970301

About (4S,4aR,6R,7aR,12bS)-9-hydroxy-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

(4S,4aR,6R,7aR,12bS)-9-hydroxy-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 15970301) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4S,4aR,6R,7aR,12bS)-9-hydroxy-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: (4S,4aR,6R,7aR,12bS)-9-hydroxy-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: 15970301
• Molecular Formula: C26H27NO3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.20
• IUPAC Name: (4S,4aR,6R,7aR,12bS)-9-hydroxy-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: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@H]3[C@@H]1C5
• InChI: InChI=1S/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/t18-,19-,24-,25-,26-/m0/s1
• InChIKey: IIUUDIMDIVXVIV-BNELBPEVSA-N
• XLogP: 3.42
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 15970301) is (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@H]3[C@@H]1C5.

What is the InChIKey of (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 IIUUDIMDIVXVIV-BNELBPEVSA-N. The full InChI is InChI=1S/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/t18-,19-,24-,25-,26-/m0/s1.

What are the key properties of (4S,4aR,6R,7aR,12bS)-9-hydroxy-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?

(4S,4aR,6R,7aR,12bS)-9-hydroxy-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 401.51 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,6R,7aR,12bS)-9-hydroxy-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 15970301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).