3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid

C17H20O5 — CID 71232384

IUPAC3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(OC1CC2CCC(C2CO)C1C(=O)O)c1ccccc1
InChIInChI=1S/C17H20O5/c18-9-13-11-6-7-12(13)15(16(19)20)14(8-11)22-17(21)10-4-2-1-3-5-10/h1-5,11-15,18H,6-9H2,(H,19,20)
InChIKeyKMIJUSMZZVSTBZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.95
Rot. Bonds4

About 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid

3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 71232384) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID71232384
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(OC1CC2CCC(C2CO)C1C(=O)O)c1ccccc1
InChIInChI=1S/C17H20O5/c18-9-13-11-6-7-12(13)15(16(19)20)14(8-11)22-17(21)10-4-2-1-3-5-10/h1-5,11-15,18H,6-9H2,(H,19,20)
InChIKeyKMIJUSMZZVSTBZ-UHFFFAOYSA-N
XLogP1.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
CID 101060917
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
CID 170939262
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid (CID 71232384) is 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid is O=C(OC1CC2CCC(C2CO)C1C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is KMIJUSMZZVSTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c18-9-13-11-6-7-12(13)15(16(19)20)14(8-11)22-17(21)10-4-2-1-3-5-10/h1-5,11-15,18H,6-9H2,(H,19,20).
What are the key properties of 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid?
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 71232384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).