[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate

C20H22O4 — CID 100947875

IUPAC[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H](C4=C[C@@H](OC(=O)c5ccccc5)C[C@@H]43)[C@@H]2O1
InChIInChI=1S/C20H22O4/c1-20(2)23-17-15-10-16(18(17)24-20)14-9-12(8-13(14)15)22-19(21)11-6-4-3-5-7-11/h3-8,12,14-18H,9-10H2,1-2H3/t12-,14+,15+,16-,17+,18-/m1/s1
InChIKeyDLBOHLFXBCJSKW-FYBLVZLKSA-N
MW326.39 g/mol
LogP3.33
Rot. Bonds2

About [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate

[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate (PubChem CID 100947875) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate
PubChem CID100947875
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H](C4=C[C@@H](OC(=O)c5ccccc5)C[C@@H]43)[C@@H]2O1
InChIInChI=1S/C20H22O4/c1-20(2)23-17-15-10-16(18(17)24-20)14-9-12(8-13(14)15)22-19(21)11-6-4-3-5-7-11/h3-8,12,14-18H,9-10H2,1-2H3/t12-,14+,15+,16-,17+,18-/m1/s1
InChIKeyDLBOHLFXBCJSKW-FYBLVZLKSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-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
[(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
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
[(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
[(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,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
[(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
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate?
The IUPAC name of [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate (CID 100947875) is [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate.
What is the SMILES notation for [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate?
The canonical SMILES for [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate is CC1(C)O[C@@H]2[C@@H]3C[C@@H](C4=C[C@@H](OC(=O)c5ccccc5)C[C@@H]43)[C@@H]2O1.
What is the InChIKey of [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate?
The InChIKey is DLBOHLFXBCJSKW-FYBLVZLKSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2)23-17-15-10-16(18(17)24-20)14-9-12(8-13(14)15)22-19(21)11-6-4-3-5-7-11/h3-8,12,14-18H,9-10H2,1-2H3/t12-,14+,15+,16-,17+,18-/m1/s1.
What are the key properties of [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate?
[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate has a molecular weight of 326.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate is sourced from PubChem (CID 100947875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).