butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate

C19H24O8 — CID 57333160

IUPACbutyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O1)[C@H]2O
InChIInChI=1S/C19H24O8/c1-2-3-9-24-18(22)19(23)10-13-15(20)16(27-19)14(26-13)11-25-17(21)12-7-5-4-6-8-12/h4-8,13-16,20,23H,2-3,9-11H2,1H3/t13-,14-,15+,16-,19-/m1/s1
InChIKeyBGDMQEYSPNKXHV-RUEZSYAVSA-N
MW380.39 g/mol
LogP0.79
Rot. Bonds7

About butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate

butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 57333160) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebutyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID57333160
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Namebutyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O1)[C@H]2O
InChIInChI=1S/C19H24O8/c1-2-3-9-24-18(22)19(23)10-13-15(20)16(27-19)14(26-13)11-25-17(21)12-7-5-4-6-8-12/h4-8,13-16,20,23H,2-3,9-11H2,1H3/t13-,14-,15+,16-,19-/m1/s1
InChIKeyBGDMQEYSPNKXHV-RUEZSYAVSA-N
XLogP0.79
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 76513938
methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 132601591
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate
CID 23240885
(111C)butyl benzoate
CID 11994383
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
CID 171770465

Frequently Asked Questions

What is the IUPAC name of butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate (CID 57333160) is butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate is CCCCOC(=O)[C@@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O1)[C@H]2O.
What is the InChIKey of butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BGDMQEYSPNKXHV-RUEZSYAVSA-N. The full InChI is InChI=1S/C19H24O8/c1-2-3-9-24-18(22)19(23)10-13-15(20)16(27-19)14(26-13)11-25-17(21)12-7-5-4-6-8-12/h4-8,13-16,20,23H,2-3,9-11H2,1H3/t13-,14-,15+,16-,19-/m1/s1.
What are the key properties of butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 57333160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).