(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C33H36ClOP — CID 15409485

IUPAC(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C33H36ClOP/c1-26(20-21-32-27(2)24-28(35)25-33(32,3)4)22-23-36(34,29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,35H,23-25H2,1-4H3/b26-22+/t28-/m1/s1
InChIKeySJFONRUFGJIPKL-XTDSMPNESA-N
MW515.08 g/mol
LogP7.12
Rot. Bonds5

About (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 15409485) has the molecular formula C33H36ClOP and a molecular weight of 515.08 g/mol. Its IUPAC name is (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID15409485
Molecular FormulaC33H36ClOP
Molecular Weight515.08 g/mol
Exact Mass514.22
IUPAC Name(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C33H36ClOP/c1-26(20-21-32-27(2)24-28(35)25-33(32,3)4)22-23-36(34,29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,35H,23-25H2,1-4H3/b26-22+/t28-/m1/s1
InChIKeySJFONRUFGJIPKL-XTDSMPNESA-N
XLogP7.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 57.12
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 (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 15409485) is (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(C#C/C(C)=C/CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is SJFONRUFGJIPKL-XTDSMPNESA-N. The full InChI is InChI=1S/C33H36ClOP/c1-26(20-21-32-27(2)24-28(35)25-33(32,3)4)22-23-36(34,29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22,28,35H,23-25H2,1-4H3/b26-22+/t28-/m1/s1.
What are the key properties of (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 515.08 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 15409485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).