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

C26H26O10 — CID 53247397

IUPACethyl (1R,2R,3R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O1)[C@H](CO)O2
InChIInChI=1S/C26H26O10/c1-2-32-25(31)26-14-19(33-24(30)17-6-4-3-5-7-17)22(23(36-26)20(15-27)35-26)34-21(29)13-10-16-8-11-18(28)12-9-16/h3-13,19-20,22-23,27-28H,2,14-15H2,1H3/b13-10+/t19-,20+,22-,23-,26-/m1/s1
InChIKeyXYYFGTRSCCJFAM-QPVUHVDESA-N
MW498.48 g/mol
LogP1.98
Rot. Bonds8

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

ethyl (1R,2R,3R,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 53247397) has the molecular formula C26H26O10 and a molecular weight of 498.48 g/mol. Its IUPAC name is ethyl (1R,2R,3R,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 Nameethyl (1R,2R,3R,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 CID53247397
Molecular FormulaC26H26O10
Molecular Weight498.48 g/mol
Exact Mass498.15
IUPAC Nameethyl (1R,2R,3R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O1)[C@H](CO)O2
InChIInChI=1S/C26H26O10/c1-2-32-25(31)26-14-19(33-24(30)17-6-4-3-5-7-17)22(23(36-26)20(15-27)35-26)34-21(29)13-10-16-8-11-18(28)12-9-16/h3-13,19-20,22-23,27-28H,2,14-15H2,1H3/b13-10+/t19-,20+,22-,23-,26-/m1/s1
InChIKeyXYYFGTRSCCJFAM-QPVUHVDESA-N
XLogP1.98
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,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 ethyl (1R,2R,3R,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 53247397) is ethyl (1R,2R,3R,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 ethyl (1R,2R,3R,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 ethyl (1R,2R,3R,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 CCOC(=O)[C@@]12C[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O1)[C@H](CO)O2.
What is the InChIKey of ethyl (1R,2R,3R,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 XYYFGTRSCCJFAM-QPVUHVDESA-N. The full InChI is InChI=1S/C26H26O10/c1-2-32-25(31)26-14-19(33-24(30)17-6-4-3-5-7-17)22(23(36-26)20(15-27)35-26)34-21(29)13-10-16-8-11-18(28)12-9-16/h3-13,19-20,22-23,27-28H,2,14-15H2,1H3/b13-10+/t19-,20+,22-,23-,26-/m1/s1.
What are the key properties of ethyl (1R,2R,3R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
ethyl (1R,2R,3R,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 498.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,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 53247397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).