[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate

C20H26O3 — CID 132934751

IUPAC[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate
SMILESC=C(C)[C@H]1C[C@@]2(COC(=O)c3ccccc3)COC(C)(C)[C@@H]1C2
InChIInChI=1S/C20H26O3/c1-14(2)16-10-20(11-17(16)19(3,4)23-13-20)12-22-18(21)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17-,20-/m1/s1
InChIKeyAGCSDTJRDDXGBA-MBOZVWFJSA-N
MW314.42 g/mol
LogP4.24
Rot. Bonds4

About [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate

[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate (PubChem CID 132934751) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate
PubChem CID132934751
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate
SMILESC=C(C)[C@H]1C[C@@]2(COC(=O)c3ccccc3)COC(C)(C)[C@@H]1C2
InChIInChI=1S/C20H26O3/c1-14(2)16-10-20(11-17(16)19(3,4)23-13-20)12-22-18(21)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17-,20-/m1/s1
InChIKeyAGCSDTJRDDXGBA-MBOZVWFJSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
CID 158970570
CID 158970570
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate?
The IUPAC name of [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate (CID 132934751) is [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate?
The canonical SMILES for [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate is C=C(C)[C@H]1C[C@@]2(COC(=O)c3ccccc3)COC(C)(C)[C@@H]1C2.
What is the InChIKey of [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate?
The InChIKey is AGCSDTJRDDXGBA-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H26O3/c1-14(2)16-10-20(11-17(16)19(3,4)23-13-20)12-22-18(21)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17-,20-/m1/s1.
What are the key properties of [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate?
[(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate has a molecular weight of 314.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-4,4-dimethyl-6-prop-1-en-2-yl-3-oxabicyclo[3.2.1]octan-1-yl]methyl benzoate is sourced from PubChem (CID 132934751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).