[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate

C25H22O8 — CID 139257133

IUPAC[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@]23C[C@H](COC(=O)c4ccccc4)[C@@H](O2)[C@H]2C(=O)OC(=O)[C@H]23)cc1
InChIInChI=1S/C25H22O8/c1-14-7-9-16(10-8-14)22(27)31-13-25-11-17(12-30-21(26)15-5-3-2-4-6-15)20(33-25)18-19(25)24(29)32-23(18)28/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-,25-/m1/s1
InChIKeyDFMMUWPPFUYXMD-WERWAAGDSA-N
MW450.44 g/mol
LogP2.48
Rot. Bonds6

About [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate

[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate (PubChem CID 139257133) has the molecular formula C25H22O8 and a molecular weight of 450.44 g/mol. Its IUPAC name is [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate
PubChem CID139257133
Molecular FormulaC25H22O8
Molecular Weight450.44 g/mol
Exact Mass450.13
IUPAC Name[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@]23C[C@H](COC(=O)c4ccccc4)[C@@H](O2)[C@H]2C(=O)OC(=O)[C@H]23)cc1
InChIInChI=1S/C25H22O8/c1-14-7-9-16(10-8-14)22(27)31-13-25-11-17(12-30-21(26)15-5-3-2-4-6-15)20(33-25)18-19(25)24(29)32-23(18)28/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-,25-/m1/s1
InChIKeyDFMMUWPPFUYXMD-WERWAAGDSA-N
XLogP2.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

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CID 139257189
[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
CID 139257186
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
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CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
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CID 10545102
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
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[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
CID 134864315
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate?
The IUPAC name of [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate (CID 139257133) is [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@]23C[C@H](COC(=O)c4ccccc4)[C@@H](O2)[C@H]2C(=O)OC(=O)[C@H]23)cc1.
What is the InChIKey of [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate?
The InChIKey is DFMMUWPPFUYXMD-WERWAAGDSA-N. The full InChI is InChI=1S/C25H22O8/c1-14-7-9-16(10-8-14)22(27)31-13-25-11-17(12-30-21(26)15-5-3-2-4-6-15)20(33-25)18-19(25)24(29)32-23(18)28/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-,25-/m1/s1.
What are the key properties of [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate?
[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate has a molecular weight of 450.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 139257133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).