(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate

C19H24O7 — CID 569203

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate
SMILESCC1(C)OC2OC(COC(=O)c3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C19H24O7/c1-18(2)23-13-12(10-21-16(20)11-8-6-5-7-9-11)22-17-15(14(13)24-18)25-19(3,4)26-17/h5-9,12-15,17H,10H2,1-4H3
InChIKeyPVMUOTUDLIZEAN-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.24
Rot. Bonds3

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate (PubChem CID 569203) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate
PubChem CID569203
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate
SMILESCC1(C)OC2OC(COC(=O)c3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C19H24O7/c1-18(2)23-13-12(10-21-16(20)11-8-6-5-7-9-11)22-17-15(14(13)24-18)25-19(3,4)26-17/h5-9,12-15,17H,10H2,1-4H3
InChIKeyPVMUOTUDLIZEAN-UHFFFAOYSA-N
XLogP2.24
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Benzoyl-I2-d-glucoside
CID 12314096
Sucrose octabenzoate
CID 25113553
1,2-Benzenedicarboxylic acid, 1,2-bis[(tetrahydro-2-furanyl)methyl] ester
CID 102991
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
Sucrose 6-benzoate
CID 10906400
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[acetyloxy-[(5S,6S)-6-acetyloxy-5-hydroxycyclohexa-1,3-dien-1-yl]methyl] benzoate
CID 137637549
[(3aR,4R,6R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-yl] benzoate
CID 78321923
NCGC00169681-03_C22H26O10_[(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
CID 5319332
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171

Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate (CID 569203) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate is CC1(C)OC2OC(COC(=O)c3ccccc3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate?
The InChIKey is PVMUOTUDLIZEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-18(2)23-13-12(10-21-16(20)11-8-6-5-7-9-11)22-17-15(14(13)24-18)25-19(3,4)26-17/h5-9,12-15,17H,10H2,1-4H3.
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate has a molecular weight of 364.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl benzoate is sourced from PubChem (CID 569203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).