[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium

C33H36OP+ — CID 173302691

IUPAC[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium
SMILESCC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36OP/c1-26(20-21-32-27(2)24-28(34)25-33(32,3)4)22-23-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,34H,23-25H2,1-4H3/q+1/t28-/m1/s1
InChIKeyPAZJYGWOIBJTHS-MUUNZHRXSA-N
MW479.62 g/mol
LogP6.43
Rot. Bonds5

About [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium

[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium (PubChem CID 173302691) has the molecular formula C33H36OP+ and a molecular weight of 479.62 g/mol. Its IUPAC name is [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium
PubChem CID173302691
Molecular FormulaC33H36OP+
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium
SMILESCC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36OP/c1-26(20-21-32-27(2)24-28(34)25-33(32,3)4)22-23-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,34H,23-25H2,1-4H3/q+1/t28-/m1/s1
InChIKeyPAZJYGWOIBJTHS-MUUNZHRXSA-N
XLogP6.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium?
The IUPAC name of [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium (CID 173302691) is [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium.
What is the SMILES notation for [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium?
The canonical SMILES for [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium is CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium?
The InChIKey is PAZJYGWOIBJTHS-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H36OP/c1-26(20-21-32-27(2)24-28(34)25-33(32,3)4)22-23-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,34H,23-25H2,1-4H3/q+1/t28-/m1/s1.
What are the key properties of [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium?
[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium has a molecular weight of 479.62 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium is sourced from PubChem (CID 173302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).