(Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one

C55H56O15 — CID 102048643

About (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one

(Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one (PubChem CID 102048643) has the molecular formula C55H56O15 and a molecular weight of 957.04 g/mol. Its IUPAC name is (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
• PubChem CID: 102048643
• Molecular Formula: C55H56O15
• Molecular Weight: 957.04 g/mol
• Exact Mass: 956.36
• IUPAC Name: (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1c(OCc2ccccc2)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OCc2ccccc2)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OCc1ccccc1
• InChI: InChI=1S/C55H56O15/c56-27-40-45(59)47(61)49(63)54(69-40)43-51(66-30-35-15-7-2-8-16-35)42(39(58)26-23-33-21-24-38(25-22-33)65-29-34-13-5-1-6-14-34)52(67-31-36-17-9-3-10-18-36)44(53(43)68-32-37-19-11-4-12-20-37)55-50(64)48(62)46(60)41(28-57)70-55/h1-26,40-41,45-50,54-57,59-64H,27-32H2/b26-23-/t40-,41-,45-,46-,47+,48+,49-,50-,54+,55+/m1/s1
• InChIKey: HIVKNOBUSLDVMX-OQVPEFKGSA-N
• XLogP: 4.93
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.04
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The IUPAC name of (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one (CID 102048643) is (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The canonical SMILES for (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one is O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1c(OCc2ccccc2)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OCc2ccccc2)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OCc1ccccc1.

What is the InChIKey of (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The InChIKey is HIVKNOBUSLDVMX-OQVPEFKGSA-N. The full InChI is InChI=1S/C55H56O15/c56-27-40-45(59)47(61)49(63)54(69-40)43-51(66-30-35-15-7-2-8-16-35)42(39(58)26-23-33-21-24-38(25-22-33)65-29-34-13-5-1-6-14-34)52(67-31-36-17-9-3-10-18-36)44(53(43)68-32-37-19-11-4-12-20-37)55-50(64)48(62)46(60)41(28-57)70-55/h1-26,40-41,45-50,54-57,59-64H,27-32H2/b26-23-/t40-,41-,45-,46-,47+,48+,49-,50-,54+,55+/m1/s1.

What are the key properties of (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

(Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one has a molecular weight of 957.04 g/mol, XLogP of 4.93, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 102048643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).