6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane

C30H33BrO3 — CID 175256904

IUPAC6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane
SMILESC=C[C@H](c1ccc(Br)cc1C)C1CCCC(COCc2ccccc2)(OCc2ccccc2)O1
InChIInChI=1S/C30H33BrO3/c1-3-27(28-17-16-26(31)19-23(28)2)29-15-10-18-30(34-29,33-21-25-13-8-5-9-14-25)22-32-20-24-11-6-4-7-12-24/h3-9,11-14,16-17,19,27,29H,1,10,15,18,20-22H2,2H3/t27-,29?,30?/m1/s1
InChIKeyWPPGVYPZDIMDHQ-WWUHRCHBSA-N
MW521.50 g/mol
LogP7.73
Rot. Bonds10

About 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane

6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane (PubChem CID 175256904) has the molecular formula C30H33BrO3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane
PubChem CID175256904
Molecular FormulaC30H33BrO3
Molecular Weight521.50 g/mol
Exact Mass520.16
IUPAC Name6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane
SMILESC=C[C@H](c1ccc(Br)cc1C)C1CCCC(COCc2ccccc2)(OCc2ccccc2)O1
InChIInChI=1S/C30H33BrO3/c1-3-27(28-17-16-26(31)19-23(28)2)29-15-10-18-30(34-29,33-21-25-13-8-5-9-14-25)22-32-20-24-11-6-4-7-12-24/h3-9,11-14,16-17,19,27,29H,1,10,15,18,20-22H2,2H3/t27-,29?,30?/m1/s1
InChIKeyWPPGVYPZDIMDHQ-WWUHRCHBSA-N
XLogP7.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The IUPAC name of 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane (CID 175256904) is 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane is C=C[C@H](c1ccc(Br)cc1C)C1CCCC(COCc2ccccc2)(OCc2ccccc2)O1.
What is the InChIKey of 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The InChIKey is WPPGVYPZDIMDHQ-WWUHRCHBSA-N. The full InChI is InChI=1S/C30H33BrO3/c1-3-27(28-17-16-26(31)19-23(28)2)29-15-10-18-30(34-29,33-21-25-13-8-5-9-14-25)22-32-20-24-11-6-4-7-12-24/h3-9,11-14,16-17,19,27,29H,1,10,15,18,20-22H2,2H3/t27-,29?,30?/m1/s1.
What are the key properties of 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane has a molecular weight of 521.50 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-bromo-2-methylphenyl)prop-2-enyl]-2-phenylmethoxy-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 175256904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).