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

C21H22O8 — CID 139257189

IUPAC[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
SMILESCC(C)C(=O)OC[C@@]12C[C@H](COC(=O)c3ccccc3)[C@H](O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C21H22O8/c1-11(2)17(22)27-10-21-8-13(9-26-18(23)12-6-4-3-5-7-12)16(29-21)14-15(21)20(25)28-19(14)24/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14?,15?,16+,21-/m1/s1
InChIKeyUXWHHESWKHKLRI-YFAWFDTDSA-N
MW402.40 g/mol
LogP1.52
Rot. Bonds6

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

[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate (PubChem CID 139257189) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
PubChem CID139257189
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
SMILESCC(C)C(=O)OC[C@@]12C[C@H](COC(=O)c3ccccc3)[C@H](O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C21H22O8/c1-11(2)17(22)27-10-21-8-13(9-26-18(23)12-6-4-3-5-7-12)16(29-21)14-15(21)20(25)28-19(14)24/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14?,15?,16+,21-/m1/s1
InChIKeyUXWHHESWKHKLRI-YFAWFDTDSA-N
XLogP1.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.52
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,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate with MolForge

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Related Compounds

[(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
[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
CID 139257186
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The IUPAC name of [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate (CID 139257189) is [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate.
What is the SMILES notation for [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The canonical SMILES for [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate is CC(C)C(=O)OC[C@@]12C[C@H](COC(=O)c3ccccc3)[C@H](O1)C1C(=O)OC(=O)C12.
What is the InChIKey of [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The InChIKey is UXWHHESWKHKLRI-YFAWFDTDSA-N. The full InChI is InChI=1S/C21H22O8/c1-11(2)17(22)27-10-21-8-13(9-26-18(23)12-6-4-3-5-7-12)16(29-21)14-15(21)20(25)28-19(14)24/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14?,15?,16+,21-/m1/s1.
What are the key properties of [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate has a molecular weight of 402.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate is sourced from PubChem (CID 139257189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).