(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one

C95H141N12O11+ — CID 160536509

About (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one

(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one (PubChem CID 160536509) has the molecular formula C95H141N12O11+ and a molecular weight of 1627.25 g/mol. Its IUPAC name is (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one.

Molecular Properties

• Compound Name: (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one
• PubChem CID: 160536509
• Molecular Formula: C95H141N12O11+
• Molecular Weight: 1627.25 g/mol
• Exact Mass: 1626.08
• IUPAC Name: (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one
• SMILES: C.C.C.C.C.CC1(C)C(=O)CC[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn4nccc4nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn4nccc4nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cnc4cc[nH][n+]4c3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/3C19H25N3O2.C17H21N3O.C16H24O4.5CH4/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;2*1-17(2)14-5-4-13-12-22-15(6-9-20-22)21-16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-16(2)12-5-4-11-10-20-14(7-9-18-20)19-15(11)17(12,3)8-6-13(16)21;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16;;;;;/h3*6,9,12,14H,4-5,7-8,10-11H2,1-3H3;7,9-10,12H,4-6,8H2,1-3H3;10,12,17H,4-9H2,1-3H3;5*1H4/p+1/b;;;;11-10+;;;;;/t3*14-,18-;12-,17-;12-,15-;;;;;/m00000...../s1
• InChIKey: BMYKJAVNMMUJQB-UZZVTJPDSA-O
• XLogP: 17.85
• TPSA: 251.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.25
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one?

The IUPAC name of (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one (CID 160536509) is (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one.

What is the SMILES notation for (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one?

The canonical SMILES for (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one is C.C.C.C.C.CC1(C)C(=O)CC[C@]2(C)c3nc4ccnn4cc3CC[C@@H]12.CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn4nccc4nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn4nccc4nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cnc4cc[nH][n+]4c3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one?

The InChIKey is BMYKJAVNMMUJQB-UZZVTJPDSA-O. The full InChI is InChI=1S/3C19H25N3O2.C17H21N3O.C16H24O4.5CH4/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;2*1-17(2)14-5-4-13-12-22-15(6-9-20-22)21-16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-16(2)12-5-4-11-10-20-14(7-9-18-20)19-15(11)17(12,3)8-6-13(16)21;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16;;;;;/h3*6,9,12,14H,4-5,7-8,10-11H2,1-3H3;7,9-10,12H,4-6,8H2,1-3H3;10,12,17H,4-9H2,1-3H3;5*1H4/p+1/b;;;;11-10+;;;;;/t3*14-,18-;12-,17-;12-,15-;;;;;/m00000...../s1.

What are the key properties of (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one?

(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one has a molecular weight of 1627.25 g/mol, XLogP of 17.85, 0 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;methane;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16-diaza-17-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),10,12,14-tetraene];bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one is sourced from PubChem (CID 160536509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).