6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate

C32H34O10 — CID 71730020

IUPAC6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@]23CCC[C@]3(C(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H34O10/c1-3-38-25(33)23-24-26(34)42-32(24)17-11-16-30(32,27(35)39-4-2)20-31(23,28(36)40-18-21-12-7-5-8-13-21)29(37)41-19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,3-4,11,16-20H2,1-2H3/t23-,24-,30+,32+/m0/s1
InChIKeyCZNFDVOLXHWWHX-QRIPFXQDSA-N
MW578.61 g/mol
LogP3.69
Rot. Bonds10

About 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate

6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate (PubChem CID 71730020) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate.

Molecular Properties

Compound Name6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate
PubChem CID71730020
Molecular FormulaC32H34O10
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@]23CCC[C@]3(C(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H34O10/c1-3-38-25(33)23-24-26(34)42-32(24)17-11-16-30(32,27(35)39-4-2)20-31(23,28(36)40-18-21-12-7-5-8-13-21)29(37)41-19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,3-4,11,16-20H2,1-2H3/t23-,24-,30+,32+/m0/s1
InChIKeyCZNFDVOLXHWWHX-QRIPFXQDSA-N
XLogP3.69
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate?
The IUPAC name of 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate (CID 71730020) is 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate.
What is the SMILES notation for 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate?
The canonical SMILES for 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@]23CCC[C@]3(C(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate?
The InChIKey is CZNFDVOLXHWWHX-QRIPFXQDSA-N. The full InChI is InChI=1S/C32H34O10/c1-3-38-25(33)23-24-26(34)42-32(24)17-11-16-30(32,27(35)39-4-2)20-31(23,28(36)40-18-21-12-7-5-8-13-21)29(37)41-19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,3-4,11,16-20H2,1-2H3/t23-,24-,30+,32+/m0/s1.
What are the key properties of 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate?
6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate has a molecular weight of 578.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O,6-O'-dibenzyl 5-O,8-O-diethyl (1R,4R,5R,8S)-3-oxo-2-oxatricyclo[6.3.0.01,4]undecane-5,6,6,8-tetracarboxylate is sourced from PubChem (CID 71730020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).