[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate

C38H44O14 — CID 139184890

IUPAC[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
SMILESCC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1
InChIInChI=1S/2C19H22O7/c2*1-18(2)23-12-11(20)13-16(26-19(3,4)24-13)14(15(12)25-18)22-17(21)10-8-6-5-7-9-10/h2*5-9,12-16H,1-4H3/t2*12-,13+,14?,15-,16+
InChIKeyHLRKPLFJODHPTH-GDAOUMGDSA-N
MW724.76 g/mol
LogP3.67
Rot. Bonds4

About [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate

[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate (PubChem CID 139184890) has the molecular formula C38H44O14 and a molecular weight of 724.76 g/mol. Its IUPAC name is [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
PubChem CID139184890
Molecular FormulaC38H44O14
Molecular Weight724.76 g/mol
Exact Mass724.27
IUPAC Name[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
SMILESCC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1
InChIInChI=1S/2C19H22O7/c2*1-18(2)23-12-11(20)13-16(26-19(3,4)24-13)14(15(12)25-18)22-17(21)10-8-6-5-7-9-10/h2*5-9,12-16H,1-4H3/t2*12-,13+,14?,15-,16+
InChIKeyHLRKPLFJODHPTH-GDAOUMGDSA-N
XLogP3.67
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The IUPAC name of [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate (CID 139184890) is [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate.
What is the SMILES notation for [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The canonical SMILES for [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate is CC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(=O)[C@@H]2O1.
What is the InChIKey of [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The InChIKey is HLRKPLFJODHPTH-GDAOUMGDSA-N. The full InChI is InChI=1S/2C19H22O7/c2*1-18(2)23-12-11(20)13-16(26-19(3,4)24-13)14(15(12)25-18)22-17(21)10-8-6-5-7-9-10/h2*5-9,12-16H,1-4H3/t2*12-,13+,14?,15-,16+.
What are the key properties of [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate has a molecular weight of 724.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate is sourced from PubChem (CID 139184890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).