[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate

C16H18O6 — CID 23327283

IUPAC[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H]1CO[C@@H](O1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C16H18O6/c1-16(2)21-11-10-8-18-15(19-10)13(12(11)22-16)20-14(17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyXROOSVMIBOCEOO-KDBYPZKRSA-N
MW306.31 g/mol
LogP1.49
Rot. Bonds2

About [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate

[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate (PubChem CID 23327283) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
PubChem CID23327283
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H]1CO[C@@H](O1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C16H18O6/c1-16(2)21-11-10-8-18-15(19-10)13(12(11)22-16)20-14(17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyXROOSVMIBOCEOO-KDBYPZKRSA-N
XLogP1.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-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
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(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
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(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
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
CID 134934609
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 690974
[(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
[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 124827627

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate?
The IUPAC name of [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate (CID 23327283) is [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate.
What is the SMILES notation for [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate?
The canonical SMILES for [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate is CC1(C)O[C@H]2[C@@H](O1)[C@H]1CO[C@@H](O1)[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate?
The InChIKey is XROOSVMIBOCEOO-KDBYPZKRSA-N. The full InChI is InChI=1S/C16H18O6/c1-16(2)21-11-10-8-18-15(19-10)13(12(11)22-16)20-14(17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12+,13-,15+/m1/s1.
What are the key properties of [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate?
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate has a molecular weight of 306.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate is sourced from PubChem (CID 23327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).