methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C25H24O10 — CID 53245839

About methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 53245839) has the molecular formula C25H24O10 and a molecular weight of 484.46 g/mol. Its IUPAC name is methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
• PubChem CID: 53245839
• Molecular Formula: C25H24O10
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.14
• IUPAC Name: methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
• SMILES: COC(=O)[C@@]12CC(OC(=O)c3ccccc3)C(OC(=O)/C=C/c3ccc(O)cc3)[C@H](O1)[C@H](CO)O2
• InChI: InChI=1S/C25H24O10/c1-31-24(30)25-13-18(32-23(29)16-5-3-2-4-6-16)21(22(35-25)19(14-26)34-25)33-20(28)12-9-15-7-10-17(27)11-8-15/h2-12,18-19,21-22,26-27H,13-14H2,1H3/b12-9+/t18?,19-,21?,22+,25+/m0/s1
• InChIKey: KVRYARMINIYCPX-KILSXIAYSA-N
• XLogP: 1.59
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?

The IUPAC name of methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 53245839) is methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

What is the SMILES notation for methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?

The canonical SMILES for methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is COC(=O)[C@@]12CC(OC(=O)c3ccccc3)C(OC(=O)/C=C/c3ccc(O)cc3)[C@H](O1)[C@H](CO)O2.

What is the InChIKey of methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?

The InChIKey is KVRYARMINIYCPX-KILSXIAYSA-N. The full InChI is InChI=1S/C25H24O10/c1-31-24(30)25-13-18(32-23(29)16-5-3-2-4-6-16)21(22(35-25)19(14-26)34-25)33-20(28)12-9-15-7-10-17(27)11-8-15/h2-12,18-19,21-22,26-27H,13-14H2,1H3/b12-9+/t18?,19-,21?,22+,25+/m0/s1.

What are the key properties of methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?

methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 53245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).