(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate

C26H24O7 — CID 4314691

IUPAC(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C2C3C=CC(C3)C2(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H24O7/c1-30-25-22(27)26(33-24(29)17-10-6-3-7-11-17)19-13-12-18(14-19)21(26)20(32-25)15-31-23(28)16-8-4-2-5-9-16/h2-13,18-21,25H,14-15H2,1H3
InChIKeyPCPGDDBXJGTLNO-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.20
Rot. Bonds6

About (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate

(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate (PubChem CID 4314691) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate.

Molecular Properties

Compound Name(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate
PubChem CID4314691
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C2C3C=CC(C3)C2(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H24O7/c1-30-25-22(27)26(33-24(29)17-10-6-3-7-11-17)19-13-12-18(14-19)21(26)20(32-25)15-31-23(28)16-8-4-2-5-9-16/h2-13,18-21,25H,14-15H2,1H3
InChIKeyPCPGDDBXJGTLNO-UHFFFAOYSA-N
XLogP3.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3S,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 126970148
[(2R,5S)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 58696778
[(2R,3R,5R)-3,5-dibenzoyloxy-4-oxooxolan-2-yl]methyl benzoate
CID 10072943
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511

Frequently Asked Questions

What is the IUPAC name of (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate?
The IUPAC name of (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate (CID 4314691) is (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate.
What is the SMILES notation for (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate?
The canonical SMILES for (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate is COC1OC(COC(=O)c2ccccc2)C2C3C=CC(C3)C2(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate?
The InChIKey is PCPGDDBXJGTLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7/c1-30-25-22(27)26(33-24(29)17-10-6-3-7-11-17)19-13-12-18(14-19)21(26)20(32-25)15-31-23(28)16-8-4-2-5-9-16/h2-13,18-21,25H,14-15H2,1H3.
What are the key properties of (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate?
(7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate has a molecular weight of 448.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyloxy-5-methoxy-6-oxo-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl)methyl benzoate is sourced from PubChem (CID 4314691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).