(3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]

C20H32O — CID 139587959

About (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]

(3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane] (PubChem CID 139587959) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane].

Molecular Properties

• Compound Name: (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]
• PubChem CID: 139587959
• Molecular Formula: C20H32O
• Molecular Weight: 288.47 g/mol
• Exact Mass: 288.25
• IUPAC Name: (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]
• SMILES: C[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(CC24CO4)[C@@H]31
• InChI: InChI=1S/C20H32O/c1-13-5-6-15-16-14(13)7-10-18(2)8-4-9-19(3,17(16)18)11-20(15)12-21-20/h13-17H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20?/m0/s1
• InChIKey: KAJDUFBTKYJZGX-NCIPENDISA-N
• XLogP: 5.04
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	288.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]?

The IUPAC name of (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane] (CID 139587959) is (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane].

What is the SMILES notation for (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]?

The canonical SMILES for (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane] is C[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(CC24CO4)[C@@H]31.

What is the InChIKey of (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]?

The InChIKey is KAJDUFBTKYJZGX-NCIPENDISA-N. The full InChI is InChI=1S/C20H32O/c1-13-5-6-15-16-14(13)7-10-18(2)8-4-9-19(3,17(16)18)11-20(15)12-21-20/h13-17H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20?/m0/s1.

What are the key properties of (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane]?

(3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane] has a molecular weight of 288.47 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,5aS,8aR,10aR,10bR,10cS)-3,5a,8a-trimethylspiro[2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene-10,2'-oxirane] is sourced from PubChem (CID 139587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).