methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate

C27H26O5 — CID 42604041

IUPACmethyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3ccccc3)C[C@H](c3ccc(C(=O)OC)cc3)O2)cc1
InChIInChI=1S/C27H26O5/c1-30-26(28)21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)17-25(32-24)20-10-14-22(15-11-20)27(29)31-2/h3-15,23-25H,16-17H2,1-2H3/t23?,24-,25+
InChIKeyRGXWOZIQZFEZGI-QILAJZQNSA-N
MW430.50 g/mol
LogP5.64
Rot. Bonds5

About methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate

methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate (PubChem CID 42604041) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
PubChem CID42604041
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Namemethyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3ccccc3)C[C@H](c3ccc(C(=O)OC)cc3)O2)cc1
InChIInChI=1S/C27H26O5/c1-30-26(28)21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)17-25(32-24)20-10-14-22(15-11-20)27(29)31-2/h3-15,23-25H,16-17H2,1-2H3/t23?,24-,25+
InChIKeyRGXWOZIQZFEZGI-QILAJZQNSA-N
XLogP5.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate (CID 42604041) is methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(c3ccccc3)C[C@H](c3ccc(C(=O)OC)cc3)O2)cc1.
What is the InChIKey of methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate?
The InChIKey is RGXWOZIQZFEZGI-QILAJZQNSA-N. The full InChI is InChI=1S/C27H26O5/c1-30-26(28)21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)17-25(32-24)20-10-14-22(15-11-20)27(29)31-2/h3-15,23-25H,16-17H2,1-2H3/t23?,24-,25+.
What are the key properties of methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate?
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate has a molecular weight of 430.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate is sourced from PubChem (CID 42604041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).