(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C31H50O — CID 10575132

About (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 10575132) has the molecular formula C31H50O and a molecular weight of 440.75 g/mol. Its IUPAC name is (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
• PubChem CID: 10575132
• Molecular Formula: C31H50O
• Molecular Weight: 440.75 g/mol
• Exact Mass: 440.39
• IUPAC Name: (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
• SMILES: [3H]C(=C)/C(=C/CC/C(C)=C/CCC1C(=C)CCC2C(C)(C)[C@@H](O)CC[C@]12C)CCC=C(C)C
• InChI: InChI=1S/C31H50O/c1-9-26(16-10-13-23(2)3)17-11-14-24(4)15-12-18-27-25(5)19-20-28-30(6,7)29(32)21-22-31(27,28)8/h9,13,15,17,27-29,32H,1,5,10-12,14,16,18-22H2,2-4,6-8H3/b24-15+,26-17-/t27?,28?,29-,31+/m0/s1/i9T
• InChIKey: XBBVHKGZCWAQFT-IAHQRDBCSA-N
• XLogP: 9.12
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.75
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The IUPAC name of (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 10575132) is (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

What is the SMILES notation for (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The canonical SMILES for (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is [3H]C(=C)/C(=C/CC/C(C)=C/CCC1C(=C)CCC2C(C)(C)[C@@H](O)CC[C@]12C)CCC=C(C)C.

What is the InChIKey of (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The InChIKey is XBBVHKGZCWAQFT-IAHQRDBCSA-N. The full InChI is InChI=1S/C31H50O/c1-9-26(16-10-13-23(2)3)17-11-14-24(4)15-12-18-27-25(5)19-20-28-30(6,7)29(32)21-22-31(27,28)8/h9,13,15,17,27-29,32H,1,5,10-12,14,16,18-22H2,2-4,6-8H3/b24-15+,26-17-/t27?,28?,29-,31+/m0/s1/i9T.

What are the key properties of (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 440.75 g/mol, XLogP of 9.12, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 10575132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).