(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane

C29H29FO3 — CID 171354470

IUPAC(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1(OCc2ccccc2)CCC2CC1OO[C@]2(/C=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H29FO3/c1-28(31-21-23-8-4-2-5-9-23)18-17-25-20-27(28)32-33-29(25,24-10-6-3-7-11-24)19-16-22-12-14-26(30)15-13-22/h2-16,19,25,27H,17-18,20-21H2,1H3/b19-16-/t25?,27?,28?,29-/m1/s1
InChIKeyIJCIZIMCPGKZKK-NHJJRDAUSA-N
MW444.55 g/mol
LogP6.84
Rot. Bonds6

About (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane

(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 171354470) has the molecular formula C29H29FO3 and a molecular weight of 444.55 g/mol. Its IUPAC name is (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID171354470
Molecular FormulaC29H29FO3
Molecular Weight444.55 g/mol
Exact Mass444.21
IUPAC Name(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1(OCc2ccccc2)CCC2CC1OO[C@]2(/C=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H29FO3/c1-28(31-21-23-8-4-2-5-9-23)18-17-25-20-27(28)32-33-29(25,24-10-6-3-7-11-24)19-16-22-12-14-26(30)15-13-22/h2-16,19,25,27H,17-18,20-21H2,1H3/b19-16-/t25?,27?,28?,29-/m1/s1
InChIKeyIJCIZIMCPGKZKK-NHJJRDAUSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane (CID 171354470) is (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane is CC1(OCc2ccccc2)CCC2CC1OO[C@]2(/C=C\c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is IJCIZIMCPGKZKK-NHJJRDAUSA-N. The full InChI is InChI=1S/C29H29FO3/c1-28(31-21-23-8-4-2-5-9-23)18-17-25-20-27(28)32-33-29(25,24-10-6-3-7-11-24)19-16-22-12-14-26(30)15-13-22/h2-16,19,25,27H,17-18,20-21H2,1H3/b19-16-/t25?,27?,28?,29-/m1/s1.
What are the key properties of (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane?
(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 444.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 171354470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).