cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol

C29H46O4 — CID 11518220

About cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol

cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 11518220) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 11518220
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CCC(O)(C#CCCCOC1CCC2(CCC/C(=C\C=C3/C[C@@H](O)C[C@@H](O)C3)C2)CC1)CC
• InChI: InChI=1S/C29H46O4/c1-3-29(32,4-2)15-6-5-7-18-33-27-12-16-28(17-13-27)14-8-9-23(22-28)10-11-24-19-25(30)21-26(31)20-24/h10-11,25-27,30-32H,3-5,7-9,12-14,16-22H2,1-2H3/b23-10+,24-11-/t25-,26+,27?,28?/m0/s1
• InChIKey: IUJKWXVHMWAKDT-ZLWUKMDRSA-N
• XLogP: 5.60
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol (CID 11518220) is cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol is CCC(O)(C#CCCCOC1CCC2(CCC/C(=C\C=C3/C[C@@H](O)C[C@@H](O)C3)C2)CC1)CC.

What is the InChIKey of cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is IUJKWXVHMWAKDT-ZLWUKMDRSA-N. The full InChI is InChI=1S/C29H46O4/c1-3-29(32,4-2)15-6-5-7-18-33-27-12-16-28(17-13-27)14-8-9-23(22-28)10-11-24-19-25(30)21-26(31)20-24/h10-11,25-27,30-32H,3-5,7-9,12-14,16-22H2,1-2H3/b23-10+,24-11-/t25-,26+,27?,28?/m0/s1.

What are the key properties of cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 458.68 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11518220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).