trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol

C26H38O3 — CID 122552431

About trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol (PubChem CID 122552431) has the molecular formula C26H38O3 and a molecular weight of 404.62 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
• PubChem CID: 122552431
• Molecular Formula: C26H38O3
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.32
• IUPAC Name: trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
• SMILES: [2H]C([2H])([2H])C(O)(CCCCCc1cccc(/C(=C/C=C2/C[C@@H](O)C[C@H](O)C2=C)CC)c1)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1/i3D3,4D3
• InChIKey: BQVXPWDQMUNMLU-SJONVWCISA-N
• XLogP: 5.35
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol (CID 122552431) is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol is [2H]C([2H])([2H])C(O)(CCCCCc1cccc(/C(=C/C=C2/C[C@@H](O)C[C@H](O)C2=C)CC)c1)C([2H])([2H])[2H].

What is the InChIKey of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol?

The InChIKey is BQVXPWDQMUNMLU-SJONVWCISA-N. The full InChI is InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1/i3D3,4D3.

What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol?

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 404.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 122552431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).