cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol

C30H50O4 — CID 11719840

About cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol

cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 11719840) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 11719840
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CCC(O)(CC)CCC/C=C/COC1CCC2(CCC/C(=C\C=C3\C[C@@H](O)C[C@@H](O)C3)C2)CC1
• InChI: InChI=1S/C30H50O4/c1-3-30(33,4-2)16-7-5-6-8-19-34-28-13-17-29(18-14-28)15-9-10-24(23-29)11-12-25-20-26(31)22-27(32)21-25/h6,8,11-12,26-28,31-33H,3-5,7,9-10,13-23H2,1-2H3/b8-6+,24-11+,25-12-/t26-,27+,28?,29?/m1/s1
• InChIKey: VTAAGKZROVZNAU-ASGZXPJASA-N
• XLogP: 6.54
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.54
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol (CID 11719840) is cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol is CCC(O)(CC)CCC/C=C/COC1CCC2(CCC/C(=C\C=C3\C[C@@H](O)C[C@@H](O)C3)C2)CC1.

What is the InChIKey of cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is VTAAGKZROVZNAU-ASGZXPJASA-N. The full InChI is InChI=1S/C30H50O4/c1-3-30(33,4-2)16-7-5-6-8-19-34-28-13-17-29(18-14-28)15-9-10-24(23-29)11-12-25-20-26(31)22-27(32)21-25/h6,8,11-12,26-28,31-33H,3-5,7,9-10,13-23H2,1-2H3/b8-6+,24-11+,25-12-/t26-,27+,28?,29?/m1/s1.

What are the key properties of cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol?

cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 474.73 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-5-[(2E)-2-[3-[(E)-7-ethyl-7-hydroxynon-2-enoxy]spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11719840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).