2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C21H32O3 — CID 166058573

About 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 166058573) has the molecular formula C21H32O3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• PubChem CID: 166058573
• Molecular Formula: C21H32O3
• Molecular Weight: 341.54 g/mol
• Exact Mass: 341.29
• IUPAC Name: 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• SMILES: [2H]C([2H])([2H])C1=C[C@H](c2c(O)cc(CCCCC)cc2O)[C@@H](C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])CC1
• InChI: InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16-,17-/m0/s1/i2D3,3D3,4D3
• InChIKey: FTDORWGKHUOHKJ-AOTXOZIASA-N
• XLogP: 5.04
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?

The IUPAC name of 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 166058573) is 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

What is the SMILES notation for 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?

The canonical SMILES for 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is [2H]C([2H])([2H])C1=C[C@H](c2c(O)cc(CCCCC)cc2O)[C@@H](C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])CC1.

What is the InChIKey of 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?

The InChIKey is FTDORWGKHUOHKJ-AOTXOZIASA-N. The full InChI is InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16-,17-/m0/s1/i2D3,3D3,4D3.

What are the key properties of 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?

2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 341.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 166058573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).